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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-06-c2-h2o/3r-xphos-06-c2-h2o-orcasp 3r-xphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.30888491; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-03-c1/3r-xphos-03-c1-orcasp 3r-xphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.98035538; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-orcasp 3r-xphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.05076227; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-02-ts-rxt-c1/3r-xphos-02-ts-rxt-c1-opt 3r-xphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.82129843; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-00-lpdoh2/3r-xphos-00-lpdoh2-opt 3r-xphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3809.99267713; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-99-lig/3q-ruphos-99-lig-opt 3q-ruphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1658.08388659; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-01-rxt/3r-xphos-01-rxt-opt 3r-xphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85862465; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-25-ts-t5-t6/3q-ruphos-25-ts-t5-t6-orcasp 3q-ruphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.83162432; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-02-ts-rxt-c1/3r-xphos-02-ts-rxt-c1-orcasp 3r-xphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.98634516; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-00-lpdoh2/3r-xphos-00-lpdoh2-orcasp 3r-xphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3805.40573290; Eh |
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