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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-opt 3m_cyjohnphos_6ome18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.38994647; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-16-t2-h2o/3v-tbudavephos-16-t2-h2o-opt 3v-tbudavephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20196874; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-opt 3m_cyjohnphos_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.02013765; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-09-c3/3j-iprjohnphos-09-c3-opt 3j-iprjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1704.00905531; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-99-lig/3k-phjohnphos-99-lig-opt 3k-phjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1265.30923624; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-opt 3c-pipr3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -695.952030072; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-87-ts-c2-naphboh2-hc1/3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp 3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.41034559; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-12-ts-rxt-t1/3w-tbuxphos-12-ts-rxt-t1-orcasp 3w-tbuxphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.60155333; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-orcasp 3a-pph3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.86292968; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-33-ts-rxt-ya/3w-tbuxphos-33-ts-rxt-ya-opt 3w-tbuxphos-33-ts-rxt-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.26362503; Eh |
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