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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-pcpt3-09-c3/3d-pcpt3-09-c3-opt 3d-pcpt3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.28777346; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-10-ts-c3-c4/3d-pcpt3-10-ts-c3-c4-orcasp 3d-pcpt3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.40206356; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-07-ts-c2-c3/3d-pcpt3-07-ts-c2-c3-orcasp 3d-pcpt3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.39508787; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-08-c3-boh3/3d-pcpt3-08-c3-boh3-orcasp 3d-pcpt3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.40140664; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-11-c4/3d-pcpt3-11-c4-orcasp 3d-pcpt3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.42471569; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-09-c3/3d-pcpt3-09-c3-orcasp 3d-pcpt3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.45631586; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-04-ts-c1-c2/3d-pcpt3-04-ts-c1-c2-opt 3d-pcpt3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.99085559; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-06-c2-h2o/3d-pcpt3-06-c2-h2o-opt 3d-pcpt3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.35050843; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-07-ts-c2-c3/3d-pcpt3-07-ts-c2-c3-opt 3d-pcpt3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.34572079; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-opt 3d-pcpt3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.99600061; Eh |
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