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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-42-p1/9f-pcpr3-42-p1-opt 9f-pcpr3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1972.81213618; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-40-ts-t2-p1/9f-pcpr3-40-ts-t2-p1-orcasp 9f-pcpr3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.74132817; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-41-p1-boh3/9f-pcpr3-41-p1-boh3-orcasp 9f-pcpr3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.79110053; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-39-t2-lig/9f-pcpr3-39-t2-lig-orcasp 9f-pcpr3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.75042285; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-42-p1/9f-pcpr3-42-p1-orcasp 9f-pcpr3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1970.86191713; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-20-ts-t3-t4/9f-pcpr3-20-ts-t3-t4-opt 9f-pcpr3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.74487690; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-18-t3-boh3/9f-pcpr3-18-t3-boh3-opt 9f-pcpr3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.83308112; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-21-t4/9f-pcpr3-21-t4-opt 9f-pcpr3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.77537899; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-19-t3/9f-pcpr3-19-t3-opt 9f-pcpr3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.76936966; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-20-ts-t3-t4/9f-pcpr3-20-ts-t3-t4-orcasp 9f-pcpr3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.25186747; Eh |
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