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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-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-opt 3d-pcpt3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.31965177; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-opt 3d-pcpt3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.00823111; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-13-t1/3d-pcpt3-13-t1-opt 3d-pcpt3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.00138488; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-12-ts-rxt-t1/3d-pcpt3-12-ts-rxt-t1-orcasp 3d-pcpt3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07980804; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-14-ts-t1-t2/3d-pcpt3-14-ts-t1-t2-orcasp 3d-pcpt3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07113095; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-orcasp 3d-pcpt3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.10995728; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-13-t1/3d-pcpt3-13-t1-orcasp 3d-pcpt3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.09487025; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-10-ts-c3-c4/3d-pcpt3-10-ts-c3-c4-opt 3d-pcpt3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.24499978; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-08-c3-boh3/3d-pcpt3-08-c3-boh3-opt 3d-pcpt3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.35543919; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-11-c4/3d-pcpt3-11-c4-opt 3d-pcpt3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.26674186; Eh |
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