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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-pcpt3-20-ts-t3-t4/3d-pcpt3-20-ts-t3-t4-opt 3d-pcpt3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.23658044; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-opt 3d-pcpt3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.32276914; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-opt 3d-pcpt3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.25558912; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-20-ts-t3-t4/3d-pcpt3-20-ts-t3-t4-orcasp 3d-pcpt3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.40544363; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-orcasp 3d-pcpt3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.34467647; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-orcasp 3d-pcpt3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.36761394; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-orcasp 3d-pcpt3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.36775540; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-orcasp 3d-pcpt3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.44071466; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-12-ts-rxt-t1/3d-pcpt3-12-ts-rxt-t1-opt 3d-pcpt3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.98815161; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-14-ts-t1-t2/3d-pcpt3-14-ts-t1-t2-opt 3d-pcpt3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.98001976; Eh |
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