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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-15-t2/9a-cbujohnphos-15-t2-opt 9a-cbujohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.75191022; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-22-c5/3n-cymephos-22-c5-opt 3n-cymephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.32505586; 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 | /3e-pcy3/3e-pcy3-48-c-ref/3e-pcy3-48-c-ref-orcasp 3e-pcy3-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1323.30046255; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-71-ts-t4ob-t4-6mps/3y-me4tbuxphos-71-ts-t4ob-t4-6mps-opt 3y-me4tbuxphos-71-ts-t4ob-t4-6mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.78881028; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-27-ts-t2-xa/3w-tbuxphos-27-ts-t2-xa-opt 3w-tbuxphos-27-ts-t2-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.27092809; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-40-ts-t2-p1/9g-pet3-40-ts-t2-p1-opt 9g-pet3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.78733296; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-99-lig/3y-me4tbuxphos-99-lig-opt 3y-me4tbuxphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1627.95631123; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-19-t3/9c-etjohnphos-19-t3-opt 9c-etjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.51737455; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-orcasp 3m_cyjohnphos_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.52140454; Eh |
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