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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-pet3-07-ts-c2-c3/9g-pet3-07-ts-c2-c3-opt 9g-pet3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.84018791; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-08-c3-boh3/9g-pet3-08-c3-boh3-opt 9g-pet3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.84784250; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-09-c3/9g-pet3-09-c3-opt 9g-pet3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.78388865; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-07-ts-c2-c3/9g-pet3-07-ts-c2-c3-orcasp 9g-pet3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.35985611; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-06-c2-h2o/9g-pet3-06-c2-h2o-orcasp 9g-pet3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.36922552; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-08-c3-boh3/9g-pet3-08-c3-boh3-orcasp 9g-pet3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.36708649; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-05-c2/9g-pet3-05-c2-orcasp 9g-pet3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.10277202; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-09-c3/9g-pet3-09-c3-orcasp 9g-pet3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.42065491; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-02-ts-rxt-c1/9g-pet3-02-ts-rxt-c1-opt 9g-pet3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.47620599; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-04-ts-c1-c2/9g-pet3-04-ts-c1-c2-opt 9g-pet3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.48550810; Eh |
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