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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-04-ts-c1-c2/3o-davephos-04-ts-c1-c2-orcasp 3o-davephos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.92898721; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-15-t2/3u-tbumephos-15-t2-orcasp 3u-tbumephos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.22889427; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-opt 3e_pcy3_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.11955792; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-opt base_reactants_6cnnaph | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -477.217087591; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-21-t4/3k-phjohnphos-21-t4-opt 3k-phjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.81347877; 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 | /3y-me4tbuxphos/3y-me4tbuxphos-11-c4/3y-me4tbuxphos-11-c4-orcasp 3y-me4tbuxphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.61692366; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-03-c1/3x-tbubrettphos-03-c1-orcasp 3x-tbubrettphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.03275033; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-22-c5/3k-phjohnphos-22-c5-orcasp 3k-phjohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60700325; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-01-rxt/3u-tbumephos-01-rxt-orcasp 3u-tbumephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.22096192; Eh |
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