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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /3d-pcpt3/3d-pcpt3-40-ts-t2-p1/3d-pcpt3-40-ts-t2-p1-opt 3d-pcpt3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2695.79282013; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-41-p1-boh3/3d-pcpt3-41-p1-boh3-opt 3d-pcpt3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2695.85591012; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-39-t2-lig/3d-pcpt3-39-t2-lig-opt 3d-pcpt3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2695.81580486; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-42-p1/3d-pcpt3-42-p1-opt 3d-pcpt3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2443.78685946; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-40-ts-t2-p1/3d-pcpt3-40-ts-t2-p1-orcasp 3d-pcpt3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.03248437; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-25-ts-t5-t6/3d-pcpt3-25-ts-t5-t6-orcasp 3d-pcpt3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.33487195; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-41-p1-boh3/3d-pcpt3-41-p1-boh3-orcasp 3d-pcpt3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.08694831; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-39-t2-lig/3d-pcpt3-39-t2-lig-orcasp 3d-pcpt3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.06069452; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-42-p1/3d-pcpt3-42-p1-orcasp 3d-pcpt3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2441.15448852; Eh |
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