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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-pcy3-41-p1-boh3/3e-pcy3-41-p1-boh3-opt 3e-pcy3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.29954641; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-43-t3-lig/3e-pcy3-43-t3-lig-opt 3e-pcy3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.50827664; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-42-p1/3e-pcy3-42-p1-opt 3e-pcy3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2679.23655698; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.46749895; -2752.46749698; Eh; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-40-ts-t2-p1/3e-pcy3-40-ts-t2-p1-orcasp 3e-pcy3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2928.13828892; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-41-p1-boh3/3e-pcy3-41-p1-boh3-orcasp 3e-pcy3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2928.18641628; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-43-t3-lig/3e-pcy3-43-t3-lig-orcasp 3e-pcy3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.50348307; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-42-p1/3e-pcy3-42-p1-orcasp 3e-pcy3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2676.26106603; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-40-ts-t2-p1/3e-pcy3-40-ts-t2-p1-opt 3e-pcy3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.24025478; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-23-ts-c5-c6/3e-pcy3-23-ts-c5-c6-opt 3e-pcy3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.02221298; Eh |
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