Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee13-ts-etrxt-et1/3t-tbujohnphos-6omee13-ts-etrxt-et1-opt 3t_tbujohnphos_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66330971; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee13-ts-etrxt-et1/3t-tbujohnphos-6omee13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.11611411; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee14-et1/3t-tbujohnphos-6omee14-et1-opt 3t_tbujohnphos_6omee14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.68187230; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee14-et1/3t-tbujohnphos-6omee14-et1-orcasp 3t_tbujohnphos_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.12379595; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee15-ts-et1-et2/3t-tbujohnphos-6omee15-ts-et1-et2-opt 3t_tbujohnphos_6omee15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66957816; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee15-ts-et1-et2/3t-tbujohnphos-6omee15-ts-et1-et2-orcasp 3t_tbujohnphos_6omee15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.11261237; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-opt 3t_tbujohnphos_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.68824471; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-orcasp 3t_tbujohnphos_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.14063679; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-opt 3t_tbujohnphos_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2382.98865854; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-orcasp 3t_tbujohnphos_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.39753175; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee18-ts-et2-et3/3t-tbujohnphos-6omee18-ts-et2-et3-opt 3t_tbujohnphos_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2382.97299782; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee18-ts-et2-et3/3t-tbujohnphos-6omee18-ts-et2-et3-orcasp 3t_tbujohnphos_6omee18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.37694052; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-opt 3t_tbujohnphos_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.00082472; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-orcasp 3t_tbujohnphos_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.39779927; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-opt base_reactants_6cnnaph | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -477.217087591; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-orcasp base_reactants_6cnnaph | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -476.68931298; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-opt base_reactants_6cnnaphboh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -652.919864492; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-orcasp base_reactants_6cnnaphboh2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -652.31543551; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-opt base_reactants_6cnnaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -887.114641456; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-orcasp base_reactants_6cnnaphbpin | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -886.18852016; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 3208
