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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-41-p1-boh3/9f-pcpr3-41-p1-boh3-orcasp 9f-pcpr3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.79110053; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-orcasp 3e_pcy3_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.52224793; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-03-c1/9f-pcpr3-03-c1-orcasp 9f-pcpr3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92835614; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-opt 3t_tbujohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.73781109; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-opt 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28021875; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-opt base-reactants-oh2dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -689.839118035; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-00-lpdoh2/3x-tbubrettphos-00-lpdoh2-opt 3x-tbubrettphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3958.08442984; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-opt 3d-pcpt3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.31965177; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-03-c1/3y-me4tbuxphos-03-c1-opt 3y-me4tbuxphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.16654938; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-05-c2/9d-mejohnphos-05-c2-opt 9d-mejohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.84108021; Eh |
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