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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-pme3-09-c3/9h-pme3-09-c3-opt 9h-pme3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.08725367; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-10-ts-c3-c4/9h-pme3-10-ts-c3-c4-orcasp 9h-pme3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.84011494; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-07-ts-c2-c3/9h-pme3-07-ts-c2-c3-orcasp 9h-pme3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.83194364; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-08-c3-boh3/9h-pme3-08-c3-boh3-orcasp 9h-pme3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.84245987; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-09-c3/9h-pme3-09-c3-orcasp 9h-pme3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.89219029; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-04-ts-c1-c2/9h-pme3-04-ts-c1-c2-opt 9h-pme3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78839808; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-06-c2-h2o/9h-pme3-06-c2-h2o-opt 9h-pme3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.14703746; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-05-c2/9h-pme3-05-c2-opt 9h-pme3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.84300753; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-03-c1/9h-pme3-03-c1-opt 9h-pme3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.80010328; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-04-ts-c1-c2/9h-pme3-04-ts-c1-c2-orcasp 9h-pme3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51211127; Eh |
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