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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-naphboh3/base-reactants-naphboh3-opt base-reactants-naphboh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -636.587303946; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-opt base_reactants_6omenaph | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -499.456674224; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-19-t3/3j-iprjohnphos-19-t3-opt 3j-iprjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.98512911; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee02-ts-ecrxt-ec1/3h-ptbu3-6omee02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.14853422; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-57-koh-ref/3m-cyjohnphos-57-koh-ref-orcasp 3m-cyjohnphos-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.40663325; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-orcasp 3m_cyjohnphos_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.42202957; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-67-t4ob-h2o/3x-tbubrettphos-67-t4ob-h2o-opt 3x-tbubrettphos-67-t4ob-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.22666748; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-10-ts-c3-c4/3j-iprjohnphos-10-ts-c3-c4-opt 3j-iprjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.95944552; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-20-ts-t3-t4/3d-pcpt3-20-ts-t3-t4-opt 3d-pcpt3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.23658044; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-28-xa/3y-me4tbuxphos-28-xa-opt 3y-me4tbuxphos-28-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2216.14510764; Eh |
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