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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-pcpr3-99-lig/9f-pcpr3-99-lig-opt 9f-pcpr3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -692.274983511; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1/9f-pcpr3-44-ts-t3-p1-orcasp 9f-pcpr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.07067954; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-45-p1-h2o/9f-pcpr3-45-p1-h2o-orcasp 9f-pcpr3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.11384148; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-43-t3-lig/9f-pcpr3-43-t3-lig-orcasp 9f-pcpr3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.09302746; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-00-lpdoh2/9g-pet3-00-lpdoh2-orcasp 9g-pet3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1713.50286735; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-99-lig/9f-pcpr3-99-lig-orcasp 9f-pcpr3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -691.80855430; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-40-ts-t2-p1/9f-pcpr3-40-ts-t2-p1-opt 9f-pcpr3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.81729390; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-41-p1-boh3/9f-pcpr3-41-p1-boh3-opt 9f-pcpr3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.87758519; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-39-t2-lig/9f-pcpr3-39-t2-lig-opt 9f-pcpr3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.81858277; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-43-t3-lig/9f-pcpr3-43-t3-lig-opt 9f-pcpr3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2049.07654657; Eh |
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