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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-opt 3e-pcy3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.97724038; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-orcasp 3e-pcy3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.95072712; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-orcasp 3e-pcy3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.91169647; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-orcasp 3e-pcy3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.94369564; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-21-t4/3e-pcy3-21-t4-orcasp 3e-pcy3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.99889848; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-orcasp 3e-pcy3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.99445374; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-17-ts-t2-t3/3e-pcy3-17-ts-t2-t3-opt 3e-pcy3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.02001376; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-opt 3e-pcy3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.70549004; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-16-t2-h2o/3e-pcy3-16-t2-h2o-opt 3e-pcy3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.04019263; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-opt 3e-pcy3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.04225786; Eh |
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