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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-42-p1/9c-etjohnphos-42-p1-opt 9c-etjohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2510.31161601; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1/9c-etjohnphos-40-ts-t2-p1-orcasp 9c-etjohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2759.56254305; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-41-p1-boh3/9c-etjohnphos-41-p1-boh3-orcasp 9c-etjohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2759.63499412; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-39-t2-lig/9c-etjohnphos-39-t2-lig-orcasp 9c-etjohnphos-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2759.58232041; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-42-p1/9c-etjohnphos-42-p1-orcasp 9c-etjohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2507.69493828; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-20-ts-t3-t4/9c-etjohnphos-20-ts-t3-t4-opt 9c-etjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.48990710; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-18-t3-boh3/9c-etjohnphos-18-t3-boh3-opt 9c-etjohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.58232589; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-21-t4/9c-etjohnphos-21-t4-opt 9c-etjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.52087696; 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 | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-17-ts-t2-t3/9c-etjohnphos-17-ts-t2-t3-orcasp 9c-etjohnphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.60911563; Eh |
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