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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-pcpr3-17-ts-t2-t3/9f-pcpr3-17-ts-t2-t3-orcasp 9f-pcpr3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.19359245; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-18-t3-boh3/9f-pcpr3-18-t3-boh3-orcasp 9f-pcpr3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.21585185; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-21-t4/9f-pcpr3-21-t4-orcasp 9f-pcpr3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.29487920; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-19-t3/9f-pcpr3-19-t3-orcasp 9f-pcpr3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.28988088; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-14-ts-t1-t2/9f-pcpr3-14-ts-t1-t2-opt 9f-pcpr3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.49494291; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-16-t2-h2o/9f-pcpr3-16-t2-h2o-opt 9f-pcpr3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.82936673; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3/9f-pcpr3-17-ts-t2-t3-opt 9f-pcpr3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.80688250; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-15-t2/9f-pcpr3-15-t2-opt 9f-pcpr3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.52193319; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-13-t1/9f-pcpr3-13-t1-opt 9f-pcpr3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.50654304; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-14-ts-t1-t2/9f-pcpr3-14-ts-t1-t2-orcasp 9f-pcpr3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92471327; Eh |
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