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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-pcy3-06-c2-h2o/3e-pcy3-06-c2-h2o-orcasp 3e-pcy3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.95805203; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-08-c3-boh3/3e-pcy3-08-c3-boh3-orcasp 3e-pcy3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.95691976; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-orcasp 3e-pcy3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.69871215; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-02-ts-rxt-c1/3e-pcy3-02-ts-rxt-c1-opt 3e-pcy3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.70441320; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-04-ts-c1-c2/3e-pcy3-04-ts-c1-c2-opt 3e-pcy3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.71371537; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-01-rxt/3e-pcy3-01-rxt-opt 3e-pcy3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.72860183; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-03-c1/3e-pcy3-03-c1-opt 3e-pcy3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.71928873; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-02-ts-rxt-c1/3e-pcy3-02-ts-rxt-c1-orcasp 3e-pcy3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.62739280; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-04-ts-c1-c2/3e-pcy3-04-ts-c1-c2-orcasp 3e-pcy3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63005053; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-00-lpdoh2/3e-pcy3-00-lpdoh2-orcasp 3e-pcy3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2646.69520324; Eh |
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