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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-opt 3d-pcpt3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.04347677; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-17-ts-t2-t3/9e-pcbu3-17-ts-t2-t3-opt 9e-pcbu3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.51125604; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-39-t2-lig/9f-pcpr3-39-t2-lig-opt 9f-pcpr3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.81858277; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-24-t5/3y-me4tbuxphos-24-t5-opt 3y-me4tbuxphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.49183979; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-01-rxt/3w-tbuxphos-01-rxt-opt 3w-tbuxphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.28179203; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne15-ts-et1-et2/3e-pcy3-6cne15-ts-et1-et2-orcasp 3e_pcy3_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.50557898; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-54-cw-ref/3h-ptbu3-54-cw-ref-orcasp 3h-ptbu3-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1168.00344540; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-22-c5/3n-cymephos-22-c5-orcasp 3n-cymephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.89321042; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-00-lpdoh2/3aa-adbrettphos-00-lpdoh2-opt 3aa-adbrettphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -4885.46260538; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-43-t3-lig/9e-pcbu3-43-t3-lig-opt 9e-pcbu3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.49224595; Eh |
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