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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-oh0dioxane/base-reactants-oh0dioxane-opt base-reactants-oh0dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -75.5754021460; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-00-lpdoh2/9h-pme3-00-lpdoh2-opt 9h-pme3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1479.88793802; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-15-t2/3k-phjohnphos-15-t2-opt 3k-phjohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.55913615; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-18-t3-boh3/3z-adjohnphos-18-t3-boh3-orcasp 3z-adjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.38520399; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-21-t4/9b-cptjohnphos-21-t4-orcasp 9b-cptjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.39638163; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-orcasp 3j-iprjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.95792831; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-opt 3e_pcy3_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.22248614; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-14-ts-t1-t2/3b-potol3-14-ts-t1-t2-opt 3b-potol3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.61346192; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-12-ts-rxt-t1/3i-pad3-12-ts-rxt-t1-opt 3i-pad3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35954780; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-51-tl-ref/3e-pcy3-51-tl-ref-opt 3e-pcy3-51-tl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2370.37673870; Eh |
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