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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-pcy3-10-ts-c3-c4/3e-pcy3-10-ts-c3-c4-orcasp 3e-pcy3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.95924711; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-09-c3/3e-pcy3-09-c3-orcasp 3e-pcy3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1708.00951666; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-11-c4/3e-pcy3-11-c4-orcasp 3e-pcy3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.97787463; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-13-t1/3e-pcy3-13-t1-orcasp 3e-pcy3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.64804723; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-06-c2-h2o/3e-pcy3-06-c2-h2o-opt 3e-pcy3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.07083911; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-07-ts-c2-c3/3e-pcy3-07-ts-c2-c3-opt 3e-pcy3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06391639; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-08-c3-boh3/3e-pcy3-08-c3-boh3-opt 3e-pcy3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.07729982; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-opt 3e-pcy3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.76536353; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-09-c3/3e-pcy3-09-c3-opt 3e-pcy3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.01049046; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-07-ts-c2-c3/3e-pcy3-07-ts-c2-c3-orcasp 3e-pcy3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.94607776; Eh |
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