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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-pet3-43-t3-lig/9g-pet3-43-t3-lig-orcasp 9g-pet3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.31382666; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-42-p1/9g-pet3-42-p1-orcasp 9g-pet3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1743.09489602; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-40-ts-t2-p1/9g-pet3-40-ts-t2-p1-opt 9g-pet3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.78733296; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-20-ts-t3-t4/9g-pet3-20-ts-t3-t4-opt 9g-pet3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.73087958; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-39-t2-lig/9g-pet3-39-t2-lig-opt 9g-pet3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.80003054; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-21-t4/9g-pet3-21-t4-opt 9g-pet3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.75848598; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-19-t3/9g-pet3-19-t3-opt 9g-pet3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.75068163; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-20-ts-t3-t4/9g-pet3-20-ts-t3-t4-orcasp 9g-pet3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.36652270; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-39-t2-lig/9g-pet3-39-t2-lig-orcasp 9g-pet3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1994.98091963; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-21-t4/9g-pet3-21-t4-orcasp 9g-pet3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.40375406; Eh |
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