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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-44-ts-t3-p1/9e-pcbu3-44-ts-t3-p1-opt 9e-pcbu3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.47796457; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-45-p1-h2o/9e-pcbu3-45-p1-h2o-opt 9e-pcbu3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.52788584; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-43-t3-lig/9e-pcbu3-43-t3-lig-opt 9e-pcbu3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.49224595; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-42-p1/9e-pcbu3-42-p1-opt 9e-pcbu3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2208.22006989; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-99-lig/9e-pcbu3-99-lig-opt 9e-pcbu3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -809.977845990; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-44-ts-t3-p1/9e-pcbu3-44-ts-t3-p1-orcasp 9e-pcbu3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.12435821; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-45-p1-h2o/9e-pcbu3-45-p1-h2o-orcasp 9e-pcbu3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.17594811; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-43-t3-lig/9e-pcbu3-43-t3-lig-orcasp 9e-pcbu3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.15357308; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-42-p1/9e-pcbu3-42-p1-orcasp 9e-pcbu3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2205.91761095; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-40-ts-t2-p1/9e-pcbu3-40-ts-t2-p1-opt 9e-pcbu3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.22363275; Eh |
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