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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-05-c2/3l-phdavephos-05-c2-orcasp 3l-phdavephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2236.87972354; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-05-c2/3o-davephos-05-c2-orcasp 3o-davephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.99839068; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-05-c2/3a-pph3-05-c2-orcasp 3a-pph3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1873.02324330; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-99-lig/3d-pcpt3-99-lig-orcasp 3d-pcpt3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -926.95651367; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-60-ts-t2-t3ob/3w-tbuxphos-60-ts-t2-t3ob-opt 3w-tbuxphos-60-ts-t2-t3ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.89523008; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-44-ts-t3-p1/3c-pipr3-44-ts-t3-p1-opt 3c-pipr3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.42101574; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-19-t3/3t-tbujohnphos-19-t3-opt 3t-tbujohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.43908108; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-21-t4/3u-tbumephos-21-t4-opt 3u-tbumephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.67794890; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-orcasp 3aa-adbrettphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.44129310; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-39-t2-lig/9f-pcpr3-39-t2-lig-orcasp 9f-pcpr3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.75042285; Eh |
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