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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-opt 3k-phjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.86918912; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-15-t2/3k-phjohnphos-15-t2-opt 3k-phjohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.55913615; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-13-t1/3k-phjohnphos-13-t1-opt 3k-phjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.54400455; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-12-ts-rxt-t1/3k-phjohnphos-12-ts-rxt-t1-orcasp 3k-phjohnphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.29094342; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-14-ts-t1-t2/3k-phjohnphos-14-ts-t1-t2-orcasp 3k-phjohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.28716836; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-15-t2/3k-phjohnphos-15-t2-orcasp 3k-phjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.32405324; 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 | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-10-ts-c3-c4/3k-phjohnphos-10-ts-c3-c4-opt 3k-phjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.78812591; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-08-c3-boh3/3k-phjohnphos-08-c3-boh3-opt 3k-phjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.89756128; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-opt 3k-phjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.80681979; Eh |
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