property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_41be607a2f518529a41fd52a1 | 41be607a2f518529a41fd52a18b64750b4cb0d24c13cd22abdcb7f909608050755e3e677a82a0668292fe310233a7a4e71b7586b921fc02fa28162f40e756486 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,715.62452 | [
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PO_30688eee4c33af302813c1e2f | 30688eee4c33af302813c1e2f40fadca34c2a0075687603d4aeb5a4d2af01e7b985982402a59c3eb6f299f1787ebca0b91fb08c12433c153f939b0e2bb96e8b4 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -7,870.899721 | [
[
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_78a3d60e5fb6781389deff301 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | [
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PO_78716682724c7f09fed81c1f7 | 78716682724c7f09fed81c1f76925418cd084943e20a641b8cd01b849d9c9eb2c7527839f47f8808d36bf420abdaaec14862a36d50ebfb7709f50b726e927ec3 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,073.619682 | [
[
0,
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0
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_5f54359942d4640aceaffce3e | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | [
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35
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0,
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PO_d7efb97893aeb6d333872655a | d7efb97893aeb6d333872655a177be28228feb06586105724fe31f6cfd1a7ab7c199d80147d73558fcfe4946acc80ede7abadf045be043279595870de821c69d | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,522.753934 | [
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_7f4bd27f9e033742bde8e31c6 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | [
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PO_992bc92a92c4037a6f2914587 | 992bc92a92c4037a6f29145870aea9d4e9ed38ca793700bd96f36f73c6094a14360e9155975496397731019480029204b6699cdaae20dd52b6ece6f44435f27b | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,524.893764 | [
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[
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] | null | null | null | null | null | null | null | 8.098371 | 8.098371 | null | CO_c5b7dde7474e502bcae89e825 | c5b7dde7474e502bcae89e8251c4bee9acc9bfaf5c3f9458fe6f58a62b85c8161eef323ddd2fef0a235e4dec999c961896bea4368ee75282b1367f0ac65a463c | f21ad6b572640c23bb128734248cacfd8fcd8ea44a20592af73379b0b1a8f8acd25c0d9548abdb3e647548a11520d6de7a8c3dc3b365da10d82e9bd7c87c4f4a | [
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[
-0.358234167098999,
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] | [
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false
] | CN | CN | AB | [
"C",
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6,
7
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0,
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PO_b9dd4d42acdfa83bbc9b3ab77 | b9dd4d42acdfa83bbc9b3ab77100a9086128305cc3a972b517fd057719505202e8f708708030782305415cb3b6173daf9efc722307cdb41a3ece6e6a2e6e8e18 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.852058 | [
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] | null | null | null | null | null | null | null | 0.846072 | 0.846072 | null | CO_b7585eb049aa8b6638b499036 | b7585eb049aa8b6638b4990360dc2189bce6991bbf2a212769cf66e6869a3a931b777fc44a482ca4e46cb61145d1804508746c1ccf5df422879e3d5b17449c9e | 484372de637324bde21eac5e03de9ec4ae01ce1ed89a52cd97ca7399bc4f14188e58b0908f04f6240d19ea5a409c5f056bb338f90657e0fc3a50391c90c01a87 | [
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] | [
false,
false,
false
] | Br2 | Br | A | [
"Br"
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1
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35,
35
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000001"
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PO_b78bb8746dae0fcb7993cc692 | b78bb8746dae0fcb7993cc6924c551c63c6f7b09bad008e2bcb15400aaca1c1dd7329a335882021ee261768fb922ab79e0d66c7256e0ff638d3e9cb9499ec58e | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,524.933599 | [
[
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[
3.855813097508057,
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] | null | null | null | null | null | null | null | 5.530282 | 5.530282 | null | CO_f399a21a8c13df3f6beefacee | f399a21a8c13df3f6beefacee45479d7623c98ec567ccfab0f42c0a6bd7f2c9befe27885ede6c2dd02fca290e239dd7848876b1bccd33f9636cb6e65c3d550e1 | 4c43f11b64a2192cac5059c6ff077ae5b44b4de81b9fbe01adb8e3f5fcf929b26dbbe9d9eb803c45909372aab19882cd50ad928dc4fff31f154fb080802f326b | [
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] | [
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false,
false
] | CN | CN | AB | [
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0.5
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6,
7
] | 2 | 2 | 0 | [
0,
0,
0
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PO_9ae4f0b9e39d6c167a81ed9f4 | 9ae4f0b9e39d6c167a81ed9f49676d71115b75d4d417e3ea678decebbe75086c82a6453b7e400bb1fc75e2805dad5efcc0c43a22bd73d233530fcd91789b6129 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.929863 | [
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[
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] | [
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false,
false
] | I2 | I | A | [
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1
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53,
53
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000003"
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PO_929d1271312aa33614583e023 | 929d1271312aa33614583e023bf23a866b281c5f4fbad2c1520cac015c5938fa2fe9c8ba40ce29e285ce641ccdc6e3248b8efceeac6e8c0bba9ffc7524394fc6 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,081.0867 | [
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[
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0.053180547508105205
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] | null | null | null | null | null | null | null | 1.72405 | 1.72405 | null | CO_e0226012060a6df375531eff0 | e0226012060a6df375531eff078646b3cedc04576117c77d5bdf84cec605941c0e002632333dc040b16b9b8111f1f572b00a930e00ea0c2f916a7faf34588a05 | e0226012060a6df375531eff078646b3cedc04576117c77d5bdf84cec605941c0e002632333dc040b16b9b8111f1f572b00a930e00ea0c2f916a7faf34588a05 | [
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] | [
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false
] | O2 | O | A | [
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1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000004"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,O, |
PO_d4987643a04e4930868d5cb92 | d4987643a04e4930868d5cb922c00214dfbf359fabc1e044d08ee63589bf760ca188ccdd163286b323a6f7e323ce0b7f471deb65b52f5324b9b02086ea5d5a74 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.438239 | [
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_8ffa330f77d7ffd8ff83f74cc | 8ffa330f77d7ffd8ff83f74cc78a7e4df543aedb5e7b81e3030de5ad45fff46f62e7314be0bb3b3b765766d423220a35dda296b0a17ed472ef55bdd00c3e6f3e | 8ffa330f77d7ffd8ff83f74cc78a7e4df543aedb5e7b81e3030de5ad45fff46f62e7314be0bb3b3b765766d423220a35dda296b0a17ed472ef55bdd00c3e6f3e | [
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] | [
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false,
false
] | HCl | ClH | AB | [
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] | [
17,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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PO_746edfc103c290da2dc5f09ea | 746edfc103c290da2dc5f09ea023d05cc648346edb3c64412169f50ec4a7c2f6dd801599b297ae1e0e72e6d66b8b5b9b94033c19b40a0064739bb2a1fa7d5b97 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,087.867556 | [
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],
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] | null | null | null | null | null | null | null | 1.150531 | 1.150531 | null | CO_5d2d4779077c36d5c501fdea4 | 5d2d4779077c36d5c501fdea4770e55a07e0b7a7682951af6cbcee19df6788bddb5378545ee820885e224d371af784b4ac9167e51d990a3369a8124c4a13ce40 | 5d2d4779077c36d5c501fdea4770e55a07e0b7a7682951af6cbcee19df6788bddb5378545ee820885e224d371af784b4ac9167e51d990a3369a8124c4a13ce40 | [
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] | [
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false,
false
] | HBr | BrH | AB | [
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0.5,
0.5
] | [
35,
1
] | 2 | 2 | 0 | [
0,
0,
0
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PO_76a4dcd0c9202f6f73170df88 | 76a4dcd0c9202f6f73170df88e6f021796a12e54423957bd516f3708ba32df13142b0104c7e8fe6247e0dc54c18c85d80636c62491c88d5b1efdf3eabb9c0d0f | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.542877 | [
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PO_637bbeca7a3b321024267ecc9 | 637bbeca7a3b321024267ecc902d9744ee975cad3ec0971c6df8963ba3aac0e2977707f271906bb67a2ee87d75706c75cdfecf33a476d3e104ec015239d302b5 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,087.388411 | [
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PO_37b0281b08ef78dcde1cf131e | 37b0281b08ef78dcde1cf131e5abd391cc8becb9f6f4bc58aec87fe4fd06266eba23f9397489f4b3bfe9a3cfdaeef24228c33d08261375f4039298003801f999 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.915523 | [
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PO_fcc3605325d0682faf2c0bd0e | fcc3605325d0682faf2c0bd0ed3f3cc7731be885cd28d18b70850118b17d2f1c94354422f96444ddc4fad03031f5f9d2c4038f4530667f92c73098c778a8ec1a | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,978.800854 | [
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PO_a6f924dddacdc55b0ba412682 | a6f924dddacdc55b0ba41268288ff03d752c4f48136d7488067ef5526e96a5b3a20add7d3d9edc1a684ef7984439c3ffa0505e6a44cce354a74a3ee4ffa11054 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.540312 | [
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[
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] | [
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false,
false
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0.5
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17,
1
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PO_88d248f90211b40662a97f4dc | 88d248f90211b40662a97f4dc3fa41f20504f1d6a48309b4e80bd6b04ea9823e5907087df6f943f42fc2982d7a5a21744b5d5b0474d3324a322d71b4ca7269af | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,087.86258 | [
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[
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] | [
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false
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0.5
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35,
1
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PO_2d74093e975226b97321b865b | 2d74093e975226b97321b865b714f045d0159fb1e394cee45d6cc8caec82381075feffca517ae62eae6497b32d76a5bc62100c45c1920a853deed7b67758856b | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.877512 | [
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[
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35
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[
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1
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PO_24845752c82aea468c52c73bc | 24845752c82aea468c52c73bc2a981858e0b3255648c1927434d51326024741ed82fc1c122493f939e513885fec4d24afa4c51df60023a21b9fdc237e91598e8 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -3,531.464268 | [
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[
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false
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0.5
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8
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0,
0
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0
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8
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PO_167153ed2024ca51856be344d | 167153ed2024ca51856be344d71f92301c4b51eb49ced653326c5c21812b608e4f19d06b214898eb7360899fcc5ae0a3022810d4bde7e37fc533d57560f2e049 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,087.321546 | [
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[
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35
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false
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16,
17
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0,
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PO_9af3f465b851a5db461f63d32 | 9af3f465b851a5db461f63d3283668d919d1d6bb0537754d86561fb593c3e936f492609ad174c2254bd273b69e8642b7906a57d80452043959e36cdf427e0412 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,063.036998 | [
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6
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false
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8,
35
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0,
0,
0
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] | null | null | null | null | null | null | null | 12.386343 | 12.386343 | null | CO_dac1f3b2dc09cd3012799458f | dac1f3b2dc09cd3012799458f5a181ff08c817e5b4f1f7c9082af557410eb86a9bd113d51087b582568bca81abf0afb6b3916325b6cae459657e8e41bf8d16ad | f7962b4580c3167ad1dc2415b901cb5cb584368512598c370f284dec6b70db6ee5cb72eec33c69c703482387bdba319f152bc52b4c361f8c27187e7069260728 | [
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false
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6,
6
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0,
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0
] | [
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7
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[
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17,
17
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0
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] | [
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false,
false
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0.5
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17,
1
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0,
0,
0
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[
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[
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false
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0.5
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16,
17
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0,
0,
0
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[
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false
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53,
1
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0,
0
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[
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0.019458813592791557,
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false,
false
] | HF | FH | AB | [
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0.5
] | [
9,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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[
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false
] | HBr | BrH | AB | [
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0.5
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35,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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[
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] | [
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35
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[
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53
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35
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1
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[
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] | [
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false
] | ClO | ClO | AB | [
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8,
17
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0,
0,
0
] | [
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53,
1
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0
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17
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53
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[
0.4969649314880371,
-0.32187342643737793,
0.19969095289707184
]
] | [
false,
false,
false
] | O2 | O | A | [
"O"
] | [
1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000058"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,O, |
PO_50e30e88b4bf905efee0d5a68 | 50e30e88b4bf905efee0d5a6857803b7cee66ffb8a49794441822deff1323a583365b806e671100bfb0f7c369015523ca9648122ead53ddddfefd8c29238ceaf | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -23,355.818475 | [
[
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],
[
-0.4752405328059987,
0.6404649822295446,
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]
] | null | null | null | null | null | null | null | 0.797677 | 0.797677 | null | CO_674297cd38fbf9bb70bfcc64d | 674297cd38fbf9bb70bfcc64d287a37a0c1c336b9a35ae5e71f7088137231af95d71921f17c6beef8dd0248a635b5655a3845b1d3e5ba6c6e38d80312ede8fa9 | 2c314ccd0d86e7f31245f73937115b8a127d5244605857f3caf262249d88223b7a2c90ff78a3b882beb0f0d729d2da3345264dd6fd235f1acce88de6f1a1bab2 | [
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[
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[
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[
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],
[
-0.5974815487861633,
0.8022594451904297,
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]
] | [
false,
false,
false
] | ClS | ClS | AB | [
"Cl",
"S"
] | [
0.5,
0.5
] | [
16,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000059"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,S, |
PO_07b2349aa0d5d5c3a11598310 | 07b2349aa0d5d5c3a1159831073d669cf1df62de4497fea62bf41875a4f3b81db1e723daf8a9426d578e36da473c53708ff9b7d7616dab4d1c6d7d5677962d5d | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -23,355.814343 | [
[
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],
[
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]
] | null | null | null | null | null | null | null | 0.678858 | 0.678858 | null | CO_238411de42399fb7c9f96b519 | 238411de42399fb7c9f96b51945f2381c7aa0fe5be1e2044a2c43a0172f6b8c7acb03febeaaafdd2b5e833cda38ce47a37b3d516dfa00664ead7219c806712ab | 9f3712ee591bd070ea0b29edd76c8e763dddb703876b009bc9a535bbf5c7a6d91001452c94f726057a41615ec7cab212c4ce22c558c2165fbdad8cf57737fccb | [
[
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[
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[
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] | [
[
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],
[
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0.9311023354530334,
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]
] | [
false,
false,
false
] | ClS | ClS | AB | [
"Cl",
"S"
] | [
0.5,
0.5
] | [
16,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000060"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,S, |
PO_5508ab9e5e800f908cd2a0adc | 5508ab9e5e800f908cd2a0adc0d355c98d58673ca1b74f46f1f3f6fab58319bd554fb50bee5fcbc7cce8a3d8af990ab3bde0de542d799e9bc852860cad0444a6 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -14,565.770464 | [
[
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[
0.2373513547032036,
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]
] | null | null | null | null | null | null | null | 0.9731 | 0.9731 | null | CO_98d8504bca808f8d6abad6866 | 98d8504bca808f8d6abad68660ccaf54e92636fb6da844d0c10f27d4360961b780263ab354dfa20944d2b077dd977ab5739916a57e4c7487e59cc4d469dbde20 | fb46d7456e646cce4aa975f53b41e9f264df13b8ab0ca877c8b19803e856225f36d41b46fb31032f290fa97bd0713938e8822508a46b749883ae8a8acc1afc75 | [
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[
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[
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] | [
[
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],
[
-0.136307954788208,
0.5342203378677368,
0.118393674492836
]
] | [
false,
false,
false
] | ClO | ClO | AB | [
"Cl",
"O"
] | [
0.5,
0.5
] | [
8,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000061"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,O, |
PO_c9cda6806748dd99dcceea3dc | c9cda6806748dd99dcceea3dcd1395f78a86bc6d5b2d43ee963c361b41ae2accb864df80041df86befd466486a3c7950704b8e57c97a8a04a5e798366290db14 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,732.343291 | [
[
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0.003381720819459958
],
[
0.003223392274920131,
0.032203429463422764,
-0.003381720819459958
]
] | null | null | null | null | null | null | null | 0.032541 | 0.032541 | null | CO_c9a112b5387b9b8461cc3d26c | c9a112b5387b9b8461cc3d26cf38f7a598052ac9188413e4a9a81dd05b3e05ed72b6aa1e10b339e240c91ada629c269e6da81327d56e084acb4bf38cc3df8f9e | 483d796efa115bce02995193cd97a7783892ee035e73b107bad9bc18d702f39e59542308fb0076b733e59f3d2f6e2e7b2a67aa5290fb9df08e4a2a69d6296e65 | [
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[
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[
0,
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0
]
] | [
[
0.004096485674381256,
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],
[
-0.07720901817083359,
-0.8718684911727905,
0.08352874219417572
]
] | [
false,
false,
false
] | HF | FH | AB | [
"F",
"H"
] | [
0.5,
0.5
] | [
9,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000062"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,F,H, |
PO_7eab60107a02613eebbf75b20 | 7eab60107a02613eebbf75b20aeffd073606cbb9ae206cab28bf014c118918d903ad9c900c4c64a03495265a0d4cb48873f1ddd5558b09d3992077b4c23285df | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.879878 | [
[
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],
[
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0.329581819951986,
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]
] | null | null | null | null | null | null | null | 0.458821 | 0.458821 | null | CO_b6f86d4ab4b7e10a320db6208 | b6f86d4ab4b7e10a320db620879124687c8d8390ffd735f085c66124caaa2fba063a92be886cbc78f4d33f661e981895167afbd862f136bbab9064b84744fbed | 9b7d59071500423ce9da52f3bdaf049037fcc1be5b288477d1b0e4927a490340d42468d02bd01120b124c5ce5d7aaa18f232fe48f2d21e5917d1cede132c9bbf | [
[
0,
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[
0,
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[
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0
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] | [
[
0.7974748611450195,
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0.03203872963786125
],
[
-0.7974748611450195,
0.8196324706077576,
-0.03203872963786125
]
] | [
false,
false,
false
] | Br2 | Br | A | [
"Br"
] | [
1
] | [
35,
35
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000063"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br, |
PO_067d0c9a52302a2415f531c05 | 067d0c9a52302a2415f531c050e3dc87a8fb3d4a69ba0df7faf5683524b5273f21c9d8fa1885b4940412a436c8a685fe978a0a6963bf0aea379081d0832fc3f2 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,525.131983 | [
[
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],
[
0.32651418511825164,
-0.30321078418092967,
0.004471148732620329
]
] | null | null | null | null | null | null | null | 0.44561 | 0.44561 | null | CO_f2727d18413ee866fc3813bf3 | f2727d18413ee866fc3813bf38275682ca00e08c55ed78cad4f59f2e8704ef216d81677e2994f1c0199f7084899e78f77a3a91f831cd724396e3f4dd5ad77515 | 7f86e152c2caec9bffd2e92bd9ef54632f2fbea10afe4e23b4bb99140c3399af1a69782cee88be2b79448f01e6c5ee83530b396c0597c6588669427ff76e3893 | [
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[
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] | [
[
0.4659850001335144,
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],
[
-0.39958205819129944,
0.3709104359149933,
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]
] | [
false,
false,
false
] | CN | CN | AB | [
"C",
"N"
] | [
0.5,
0.5
] | [
6,
7
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000064"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,C,N, |
PO_e1d1688d7475c162e9d7b7180 | e1d1688d7475c162e9d7b7180d734145f8975e92ed96cfe3987db3d707a7795b2111d4886e49f63b845157f0a6f553a8d3dfd237e4fad3058cc5119acaad18bc | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -14,565.699895 | [
[
0.03651923213139392,
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],
[
-0.03651923213139392,
-2.177142237357364,
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]
] | null | null | null | null | null | null | null | 2.286014 | 2.286014 | null | CO_2703c86a247fc3f2ad9b78227 | 2703c86a247fc3f2ad9b782270742d027765cecde5bf6ab248776405c8f1414c1d32d506860e20a8092f5bb3bdf2446356ed32f754146d3d4a7061210e7781a7 | 40cfe8354890dbbf1c25f99541ff044e799b8bdb464c0c65b102aae1297208450f686183f538c84484c76e382a2f99a40b98c68195d8700b77064b63df71771d | [
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0,
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[
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0
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[
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0
]
] | [
[
0.018480617552995682,
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0.34365114569664
],
[
-0.008340518921613693,
-0.4838702976703644,
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]
] | [
false,
false,
false
] | ClO | ClO | AB | [
"Cl",
"O"
] | [
0.5,
0.5
] | [
8,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000065"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,O, |
PO_f147aa26de85440a547c65435 | f147aa26de85440a547c65435b33db9514274c9a792bb8e26c8319c710fb460020f7cee30bd0673728c4171e9afce1288c1dccf878aa5d3220e2384067945a0a | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -14,565.724294 | [
[
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0.43612901142895943,
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],
[
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]
] | null | null | null | null | null | null | null | 1.350327 | 1.350327 | null | CO_e71c17c1e7f87bff5b72e8c90 | e71c17c1e7f87bff5b72e8c9038a50e85f1b19404f016e515363dc9b931d9db3473ac9fcc8207d77070535846e2b1a70b1db7ee7e23c6ff17967d25e30bf9af8 | a636bcb8146218b1f7dfe295c51777e6ed43ba37a11a2507221a67faaec6de936d5951beb05e9dd5e71f164804a08eb5f0c6c75f94843927e70c210e9800ae89 | [
[
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[
0,
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[
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0
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] | [
[
1.208842396736145,
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0.02077837474644184
],
[
-0.5455647110939026,
0.18489967286586761,
-0.009377524256706238
]
] | [
false,
false,
false
] | ClO | ClO | AB | [
"Cl",
"O"
] | [
0.5,
0.5
] | [
8,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000066"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,O, |
PO_b0a5ea669d771141fab00370b | b0a5ea669d771141fab00370b8ad04810f3623bf02c7a0cdb691547afe10b0f7ede3c4f108713de83502b6469d67fd82234a644822862d066dcb57f730683dd0 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -14,565.792835 | [
[
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0.2840716965019606
],
[
-0.44660096112363373,
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] | null | null | null | null | null | null | null | 0.65321 | 0.65321 | null | CO_5b72fb118220b0c6ce9376510 | 5b72fb118220b0c6ce9376510602d486728b62b8837dc3af04e77b2420975417f037c74e3a5736033ea5cb29e420d1f8ead3afa402024697b28db54b9bdb64d9 | 5b72fb118220b0c6ce9376510602d486728b62b8837dc3af04e77b2420975417f037c74e3a5736033ea5cb29e420d1f8ead3afa402024697b28db54b9bdb64d9 | [
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[
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] | [
[
-0.8405004143714905,
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],
[
0.3793276846408844,
0.32656005024909973,
0.2403666377067566
]
] | [
false,
false,
false
] | ClO | ClO | AB | [
"Cl",
"O"
] | [
0.5,
0.5
] | [
8,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000067"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,O, |
PO_4209afaa6139f2df8bf359dfa | 4209afaa6139f2df8bf359dfa26eb062216cf253f0b9b44ab935e9edd1f2b7bbe82cd7e3e319e5c0c804b1d8a0aaceb4ca8c79ca0fd660d5768d01f2d7d06db5 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,081.116792 | [
[
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0.12209835584749112
],
[
-0.9279060068327989,
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]
] | null | null | null | null | null | null | null | 0.935905 | 0.935905 | null | CO_e5f4fcdd1288dd15a23e3b4d4 | e5f4fcdd1288dd15a23e3b4d48aefd808bea5dd841c764b8d379997ae1b61536c723232c8a08e2cde85c05d3daf0ee8823572ebbe2f1961582ce46329d61ebad | e5f4fcdd1288dd15a23e3b4d48aefd808bea5dd841c764b8d379997ae1b61536c723232c8a08e2cde85c05d3daf0ee8823572ebbe2f1961582ce46329d61ebad | [
[
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[
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] | [
[
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],
[
0.8272343873977661,
0.0010266313329339027,
0.1087641790509224
]
] | [
false,
false,
false
] | O2 | O | A | [
"O"
] | [
1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000068"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,O, |
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Cite this dataset
Nayal, K. S., Cho, I., Gao, R. N., Zheng, P., and Isayev, O. AIMNet2. ColabFit, 2026. https://doi.org/None
Cite this dataset
Nayal, K. S., Cho, I., Gao, R. N., Zheng, P., and Isayev, O. AIMNet2. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_skz6qt7fghs8_0
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Dataset Name
AIMNet2
Description
AIMNet2(2025) is the extended training dataset for the AIMNet2 (second generation atoms-in-molecules network) neural network interatomic potential, curated to improve the model's description of noncovalent interactions (NCIs) including hydrogen bonding, pi-pi stacking, dispersion, sigma-hole, ionic, and electrostatic contacts. The dataset covers neutral and charged closed-shell molecular systems composed of up to 14 non-metal elements (H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, I) with up to 193 atoms per system. Structures were drawn from three complementary sources: (a) molecular geometries from SPICE v2.0.1 (solvated systems, amino acid-ligand pairs, water clusters) and the CREMP dataset (macrocyclic peptides); (b) small neutral and charged molecules from PubChem sampled via normal mode sampling and metadynamics-guided geometry exploration; (c) dimer geometries assembled from Cambridge Structural Database (CSD) monomers (up to 14 supported elements, fewer than 200 atoms) and pre-optimized with AIMNet2-wB97M-D3(2023) to remove steric clashes while preserving configurational diversity. All quantum chemical calculations used ORCA 6.0.1 with the composite B97-3c DFT functional under restricted Kohn-Sham (RKS) formalism. SCF convergence was enforced with TightSCF and SlowConv; RIJCOSX integral acceleration and DEFGRID2 integration grid were applied throughout. AIMNet2(2025) was initialized from AIMNet2(2023) weights and continually pretrained on this dataset without weight freezing or regularization, using a multi-task loss over energy (w=1.0), forces (w=0.2), and Hirshfeld partial charges (w=0.5).
Dataset authors
Kamal Singh Nayal, Ilkwon Cho, Runtian Nick Gao, Peikun Zheng, Olexandr Isayev
Publication
https://doi.org/10.26434/chemrxiv.15000203/v1
Original data link
https://doi.org/10.1184/R1/31141138
License
MIT
Number of unique molecular configurations
3764666
Number of atoms
130288462
Elements included
As, B, Br, C, Cl, F, H, I, N, O, P, S, Se, Si
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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