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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-08-c3-boh3/9g-pet3-08-c3-boh3-opt 9g-pet3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.84784250; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-10-ts-c3-c4/3p-sphos-10-ts-c3-c4-opt 3p-sphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2165.61954192; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-orcasp unlig-pdoh2-24-ts-int5t-int6t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.42305198; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-64-ts-t3ob-t4ob/3w-tbuxphos-64-ts-t3ob-t4ob-orcasp 3w-tbuxphos-64-ts-t3ob-t4ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.60408252; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-opt 3t_tbujohnphos_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.42654708; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-opt 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91866422; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-opt 3aa-adbrettphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.91933908; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-16-t2-h2o/9c-etjohnphos-16-t2-h2o-opt 9c-etjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.57935960; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-17-ts-t2-t3/9g-pet3-17-ts-t2-t3-opt 9g-pet3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.79127127; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-14dioxane/base-reactants-14dioxane-opt base-reactants-14dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -307.069842281; Eh |
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