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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-pcy3-47-oacu-ref/3e-pcy3-47-oacu-ref-opt 3e-pcy3-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3259.35335654; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-opt 3e-pcy3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.53707739; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-opt 3e-pcy3-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485588; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-49-t-ref/3e-pcy3-49-t-ref-opt 3e-pcy3-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1324.82268214; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-48-c-ref/3e-pcy3-48-c-ref-opt 3e-pcy3-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1324.80404603; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-47-oacu-ref/3e-pcy3-47-oacu-ref-orcasp 3e-pcy3-47-oacu-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3255.77806939; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-orcasp 3e-pcy3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.51328521; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-orcasp 3e-pcy3-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2646.69657667; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-48-c-ref/3e-pcy3-48-c-ref-orcasp 3e-pcy3-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1323.30046255; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-opt 3e-pcy3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.48994547; Eh |
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