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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-pet3-19-t3/9g-pet3-19-t3-orcasp 9g-pet3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.39849036; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-16-t2-h2o/9g-pet3-16-t2-h2o-opt 9g-pet3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.81288968; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-17-ts-t2-t3/9g-pet3-17-ts-t2-t3-opt 9g-pet3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.79127127; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-18-t3-boh3/9g-pet3-18-t3-boh3-opt 9g-pet3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.81693754; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-15-t2/9g-pet3-15-t2-opt 9g-pet3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.50013546; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-14-ts-t1-t2/9g-pet3-14-ts-t1-t2-orcasp 9g-pet3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.03817562; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-17-ts-t2-t3/9g-pet3-17-ts-t2-t3-orcasp 9g-pet3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.30011416; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-16-t2-h2o/9g-pet3-16-t2-h2o-orcasp 9g-pet3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.32913615; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-18-t3-boh3/9g-pet3-18-t3-boh3-orcasp 9g-pet3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.32938752; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-15-t2/9g-pet3-15-t2-orcasp 9g-pet3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.06288776; Eh |
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