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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-09-c3/3k-phjohnphos-09-c3-opt 3k-phjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.83540992; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-07-ts-c2-c3/3k-phjohnphos-07-ts-c2-c3-orcasp 3k-phjohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60096963; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-10-ts-c3-c4/3k-phjohnphos-10-ts-c3-c4-orcasp 3k-phjohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.60765895; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-08-c3-boh3/3k-phjohnphos-08-c3-boh3-orcasp 3k-phjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60704803; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-orcasp 3k-phjohnphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.62963614; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-09-c3/3k-phjohnphos-09-c3-orcasp 3k-phjohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.66858570; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-06-c2-h2o/3k-phjohnphos-06-c2-h2o-opt 3k-phjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.89558820; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-07-ts-c2-c3/3k-phjohnphos-07-ts-c2-c3-opt 3k-phjohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.89183032; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-opt 3k-phjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.53296828; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-opt 3k-phjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.59431661; Eh |
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