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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-12-ts-rxt-t1/9g-pet3-12-ts-rxt-t1-opt 9g-pet3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.48045686; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-14-ts-t1-t2/9g-pet3-14-ts-t1-t2-opt 9g-pet3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.47729471; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-10-ts-c3-c4/9g-pet3-10-ts-c3-c4-opt 9g-pet3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.73911662; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-13-t1/9g-pet3-13-t1-opt 9g-pet3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.49142164; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-11-c4/9g-pet3-11-c4-opt 9g-pet3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.76541608; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-12-ts-rxt-t1/9g-pet3-12-ts-rxt-t1-orcasp 9g-pet3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.04295249; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-10-ts-c3-c4/9g-pet3-10-ts-c3-c4-orcasp 9g-pet3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.36824253; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-13-t1/9g-pet3-13-t1-orcasp 9g-pet3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.04917602; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-11-c4/9g-pet3-11-c4-orcasp 9g-pet3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.39191441; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-06-c2-h2o/9g-pet3-06-c2-h2o-opt 9g-pet3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.84547804; Eh |
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