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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-16-t2-h2o/9h-pme3-16-t2-h2o-opt 9h-pme3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.11784602; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-18-t3-boh3/9h-pme3-18-t3-boh3-opt 9h-pme3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.12106436; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-19-t3/9h-pme3-19-t3-opt 9h-pme3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.05597922; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-17-ts-t2-t3/9h-pme3-17-ts-t2-t3-orcasp 9h-pme3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.78005499; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-16-t2-h2o/9h-pme3-16-t2-h2o-orcasp 9h-pme3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.80238394; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-18-t3-boh3/9h-pme3-18-t3-boh3-orcasp 9h-pme3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.80392484; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-19-t3/9h-pme3-19-t3-orcasp 9h-pme3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.87184184; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-12-ts-rxt-t1/9h-pme3-12-ts-rxt-t1-opt 9h-pme3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78177822; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-14-ts-t1-t2/9h-pme3-14-ts-t1-t2-opt 9h-pme3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78105277; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-15-t2/9h-pme3-15-t2-opt 9h-pme3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.80570744; Eh |
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