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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-45-p1-h2o/3c-pipr3-45-p1-h2o-orcasp 3c-pipr3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.37897745; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-orcasp 3d-pcpt3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2411.58268473; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-01-rxt/3d-pcpt3-01-rxt-orcasp 3d-pcpt3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.10382121; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-orcasp 3c-pipr3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -695.43676416; 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 | /3c-pipr3/3c-pipr3-45-p1-h2o/3c-pipr3-45-p1-h2o-opt 3c-pipr3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.46899238; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-41-p1-boh3/3c-pipr3-41-p1-boh3-opt 3c-pipr3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.22883482; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-opt 3c-pipr3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.43891068; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-42-p1/3c-pipr3-42-p1-opt 3c-pipr3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.16399518; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-44-ts-t3-p1/3c-pipr3-44-ts-t3-p1-orcasp 3c-pipr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.32671504; Eh |
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