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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-pd4oac8/base-reactants-pd4oac8-opt base-reactants-pd4oac8-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2336.51539636; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-opt 3h_ptbu3_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.37067306; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-orcasp 3h_ptbu3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.93059363; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-orcasp 3t_tbujohnphos_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.39753175; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-orcasp 3e_pcy3_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.76917907; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-36-ts-rxt-yb/3s-brettphos-36-ts-rxt-yb-orcasp 3s-brettphos-36-ts-rxt-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.69332015; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-88-hc1-boh3/3h-ptbu3-88-hc1-boh3-orcasp 3h-ptbu3-88-hc1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.43166909; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-65-t4ob/3x-tbubrettphos-65-t4ob-opt 3x-tbubrettphos-65-t4ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.92072044; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-opt 3j-iprjohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.02180381; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-24-t5/3e-pcy3-24-t5-opt 3e-pcy3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.03037424; Eh |
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