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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-08-c3-boh3 2e-pipr3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.54085382; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-08-c3-boh3 3f-davephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.80865679; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-11-c4 3a-iprjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.98319368; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-07-ts-c2-c3 9c-etjohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.65392306; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-oh1dioxane base-reactants-oh1dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -382.46882864; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-14dioxane base-reactants-14dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.81026236; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-13-t1 3q-adjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2419.09786433; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-69-t4ob-1h2o 3p-me4tbuxphos-69-t4ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2235.67310852; Eh | |||
 | 7-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1 9c-etjohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2762.30757669; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3 9d-mejohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1799.08933887; Eh |
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