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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1/base-catalysis-12-ts-naphbpinoh-ts1-opt base-catalysis-12-ts-naphbpinoh-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.055966546; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-39-t2-lig/9a-cbujohnphos-39-t2-lig-opt 9a-cbujohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3071.28330790; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-33-ts-rxt-ya/3s-brettphos-33-ts-rxt-ya-opt 3s-brettphos-33-ts-rxt-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.47154213; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-10-ts-c3-c4/9f-pcpr3-10-ts-c3-c4-opt 9f-pcpr3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.75457027; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-13-t1/3b-potol3-13-t1-opt 3b-potol3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.63107520; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-07-ts-c2-c3/3x-tbubrettphos-07-ts-c2-c3-orcasp 3x-tbubrettphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.34141539; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o/9b-cptjohnphos-45-p1-h2o-orcasp 9b-cptjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30836617; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-15-t2/9c-etjohnphos-15-t2-orcasp 9c-etjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.37551963; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-09-c3/3w-tbuxphos-09-c3-orcasp 3w-tbuxphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.97530452; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-04-ts-c1-c2/3j-iprjohnphos-04-ts-c1-c2-opt 3j-iprjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.70827485; Eh |
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