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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-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-opt 9h-pme3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.46417222; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-39-t2-lig/9h-pme3-39-t2-lig-opt 9h-pme3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.40699657; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-21-t4/9h-pme3-21-t4-opt 9h-pme3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.06563243; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-40-ts-t2-p1/9h-pme3-40-ts-t2-p1-orcasp 9h-pme3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.91249130; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-20-ts-t3-t4/9h-pme3-20-ts-t3-t4-orcasp 9h-pme3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.83773541; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-orcasp 9h-pme3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.97499570; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-39-t2-lig/9h-pme3-39-t2-lig-orcasp 9h-pme3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.93047225; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-21-t4/9h-pme3-21-t4-orcasp 9h-pme3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.88127461; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-20-ts-t3-t4/9h-pme3-20-ts-t3-t4-opt 9h-pme3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.03466638; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-17-ts-t2-t3/9h-pme3-17-ts-t2-t3-opt 9h-pme3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.09297175; Eh |
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