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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3r-xphos/3r-xphos-01-rxt/3r-xphos-01-rxt-orcasp 3r-xphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.01538065; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-99-lig/3q-ruphos-99-lig-orcasp 3q-ruphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1656.46967169; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-opt 3q-ruphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.63192970; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-25-ts-t5-t6/3q-ruphos-25-ts-t5-t6-opt 3q-ruphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.62704711; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-22-c5/3q-ruphos-22-c5-opt 3q-ruphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.66639405; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-opt 3q-ruphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.64274454; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-21-t4/3q-ruphos-21-t4-opt 3q-ruphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.59899277; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-orcasp 3q-ruphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.83074413; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-22-c5/3q-ruphos-22-c5-orcasp 3q-ruphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.88933751; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-orcasp 3q-ruphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.86423811; Eh |
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