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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-08-c3-boh3/3q-ruphos-08-c3-boh3-opt 3q-ruphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.68830658; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-11-c4/3q-ruphos-11-c4-opt 3q-ruphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.58780798; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-opt 3q-ruphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.61831732; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-orcasp 3q-ruphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.89340090; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-10-ts-c3-c4/3q-ruphos-10-ts-c3-c4-orcasp 3q-ruphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.89846356; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-08-c3-boh3/3q-ruphos-08-c3-boh3-orcasp 3q-ruphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.90002130; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-11-c4/3q-ruphos-11-c4-orcasp 3q-ruphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.91932174; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-orcasp 3q-ruphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.95799210; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-04-ts-c1-c2/3q-ruphos-04-ts-c1-c2-opt 3q-ruphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.31475627; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-06-c2-h2o/3q-ruphos-06-c2-h2o-opt 3q-ruphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.68812989; Eh |
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