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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-19-t3/3h-ptbu3-19-t3-orcasp 3h-ptbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.41621930; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naph/base-reactants-naph-orcasp base-reactants-naph-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -384.68380718; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn14-ts-t1-t2/3e-pcy3-6cn14-ts-t1-t2-opt 3e_pcy3_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.78320516; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-opt 3a-pph3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2909.71750639; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-00-lpdoh2/3w-tbuxphos-00-lpdoh2-opt 3w-tbuxphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3500.85281441; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-01-rxt/3m-cyjohnphos-01-rxt-opt 3m-cyjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.75121364; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-05-c2/3p-sphos-05-c2-opt 3p-sphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.43136048; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-46-ub-ref/3m-cyjohnphos-46-ub-ref-orcasp 3m-cyjohnphos-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3100.22385548; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-orcasp 9c-etjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.36357088; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-13-t1/3k-phjohnphos-13-t1-orcasp 3k-phjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.30042630; Eh |
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