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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3c-phdavephos/3c-phdavephos-22-c5 3c-phdavephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.59023013; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-22-c5 2k-pad3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.71858643; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-17-ts-t2-t3 2e-pipr3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.82605550; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-00-murxt unlig-pdoh2-00-murxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1678.23744058; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphbpin base-reactants-naphbpin-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -794.18333045; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-acoh base-reactants-acoh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -228.51257447; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-84-lig 2c-pph3-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1033.84397081; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-06-c2-h2o 9f-pcpr3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.85798502; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-21-t4 9d-mejohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1547.05616622; Eh | |||
 | 7-Aug-2024 | /3l-tbumephos/3l-tbumephos-21-t4 3l-tbumephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.67794890; Eh |
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