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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-12-ts-rxt-t1/3q-ruphos-12-ts-rxt-t1-opt 3q-ruphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.32231181; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-14-ts-t1-t2/3q-ruphos-14-ts-t1-t2-opt 3q-ruphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.31826376; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-16-t2-h2o/3q-ruphos-16-t2-h2o-opt 3q-ruphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.65596766; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-15-t2/3q-ruphos-15-t2-opt 3q-ruphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.34596306; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-13-t1/3q-ruphos-13-t1-opt 3q-ruphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.33342479; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-12-ts-rxt-t1/3q-ruphos-12-ts-rxt-t1-orcasp 3q-ruphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.58363399; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-14-ts-t1-t2/3q-ruphos-14-ts-t1-t2-orcasp 3q-ruphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57925152; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-15-t2/3q-ruphos-15-t2-orcasp 3q-ruphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.61545094; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-13-t1/3q-ruphos-13-t1-orcasp 3q-ruphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.59358015; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-10-ts-c3-c4/3q-ruphos-10-ts-c3-c4-opt 3q-ruphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.56748105; Eh |
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