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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-21-t4/3q-ruphos-21-t4-orcasp 3q-ruphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.94193537; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-17-ts-t2-t3/3q-ruphos-17-ts-t2-t3-opt 3q-ruphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.62473314; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-20-ts-t3-t4/3q-ruphos-20-ts-t3-t4-opt 3q-ruphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.56539960; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-18-t3-boh3/3q-ruphos-18-t3-boh3-opt 3q-ruphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.65915118; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-19-t3/3q-ruphos-19-t3-opt 3q-ruphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.59398037; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-17-ts-t2-t3/3q-ruphos-17-ts-t2-t3-orcasp 3q-ruphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.84567138; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-20-ts-t3-t4/3q-ruphos-20-ts-t3-t4-orcasp 3q-ruphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.90370831; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-16-t2-h2o/3q-ruphos-16-t2-h2o-orcasp 3q-ruphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.86773897; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-18-t3-boh3/3q-ruphos-18-t3-boh3-orcasp 3q-ruphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.88210270; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-19-t3/3q-ruphos-19-t3-orcasp 3q-ruphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.94499914; Eh |
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