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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-orcasp 3e-pcy3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.88470781; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-16-t2-h2o/3m-cyjohnphos-16-t2-h2o-opt 3m-cyjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.06691071; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee01-ecrxt/3e-pcy3-6omee01-ecrxt-opt 3e_pcy3_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23335199; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-03-c1/3z-adjohnphos-03-c1-opt 3z-adjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.83760227; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-opt 9c-etjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.25709545; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-37-yb/3w-tbuxphos-37-yb-opt 3w-tbuxphos-37-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.58537905; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-07-ts-c2-c3/3m-cyjohnphos-07-ts-c2-c3-orcasp 3m-cyjohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.71781350; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-56-oh-ref/3t-tbujohnphos-56-oh-ref-orcasp 3t-tbujohnphos-56-oh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1471.43390604; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-orcasp base_reactants_6omenaphbpin | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -908.41436473; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naphboh3/base-reactants-naphboh3-orcasp base-reactants-naphboh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -636.04946326; Eh |
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