Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 361 to 380 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-opt 3m_cyjohnphos_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.02013765; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-orcasp 3m_cyjohnphos_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.28897738; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-opt 3m_cyjohnphos_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2438.99675380; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-orcasp 3m_cyjohnphos_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27469722; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-opt 3m_cyjohnphos_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01777897; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-orcasp 3m_cyjohnphos_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.30357661; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-opt 3m_cyjohnphos_6cne17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.32320892; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-orcasp 3m_cyjohnphos_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.56249491; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-opt 3m_cyjohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.30227037; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-orcasp 3m_cyjohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.54756270; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-opt 3m_cyjohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.33725897; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-orcasp 3m_cyjohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.57539587; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-opt 3m_cyjohnphos_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.06767098; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-orcasp 3m_cyjohnphos_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.65651254; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-opt 3m_cyjohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.03911302; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-orcasp 3m_cyjohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.61870601; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-opt 3m_cyjohnphos_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.05326896; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-orcasp 3m_cyjohnphos_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.62557867; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-opt 3m_cyjohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04896725; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-orcasp 3m_cyjohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.62550302; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 361 to 380 of 3208
