Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 321 to 340 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-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-opt 3m_cyjohnphos_6cn12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.80841253; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-orcasp 3m_cyjohnphos_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.41257219; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-opt 3m_cyjohnphos_6cn13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.82462053; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-orcasp 3m_cyjohnphos_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.42202957; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-opt 3m_cyjohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.80542880; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-orcasp 3m_cyjohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.40299092; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-opt 3m_cyjohnphos_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.83736078; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-orcasp 3m_cyjohnphos_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.44622747; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn16-t2-h2o/3m-cyjohnphos-6cn16-t2-h2o-opt 3m_cyjohnphos_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.14602573; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn16-t2-h2o/3m-cyjohnphos-6cn16-t2-h2o-orcasp 3m_cyjohnphos_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.69990574; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-opt 3m_cyjohnphos_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.12133141; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-orcasp 3m_cyjohnphos_6cn17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.67891257; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-opt 3m_cyjohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.15180138; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-orcasp 3m_cyjohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.71153570; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn19-t3/3m-cyjohnphos-6cn19-t3-opt 3m_cyjohnphos_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08616986; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn19-t3/3m-cyjohnphos-6cn19-t3-orcasp 3m_cyjohnphos_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.77807541; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-opt 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.05694471; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-orcasp 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.73223779; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-opt 3m_cyjohnphos_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08965737; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-orcasp 3m_cyjohnphos_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.77258347; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 321 to 340 of 3208
