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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-opt unlig-pdoh2-14-ts-int5c-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06970900; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn06-c2-h2o/3t-tbujohnphos-6cn06-c2-h2o-opt 3t_tbujohnphos_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2126.59674793; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-opt base-reactants-oh1dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -382.727015644; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-47-oacu-ref/3e-pcy3-47-oacu-ref-opt 3e-pcy3-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3259.35335654; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome13-t1/3t-tbujohnphos-6ome13-t1-opt 3t_tbujohnphos_6ome13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.49223734; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-66-ts-t2-t4ob/3w-tbuxphos-66-ts-t2-t4ob-orcasp 3w-tbuxphos-66-ts-t2-t4ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.59135838; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-orcasp 3a-pph3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.13881925; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-orcasp 3aa-adbrettphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.39630611; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-43-t3-lig/9e-pcbu3-43-t3-lig-orcasp 9e-pcbu3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.15357308; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-opt 3i-pad3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35876333; Eh |
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