Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 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-6ome05-c2/3m-cyjohnphos-6ome05-c2-opt 3m_cyjohnphos_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.10155421; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-orcasp 3m_cyjohnphos_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.69083398; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-opt 3m_cyjohnphos_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.41231743; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-orcasp 3m_cyjohnphos_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.95785347; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-opt 3m_cyjohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.40838029; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-orcasp 3m_cyjohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.94761895; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-opt 3m_cyjohnphos_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.41307535; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-orcasp 3m_cyjohnphos_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.95486828; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-opt 3m_cyjohnphos_6ome09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.34891035; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-orcasp 3m_cyjohnphos_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2049.00971205; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome10-ts-c3-c4/3m-cyjohnphos-6ome10-ts-c3-c4-opt 3m_cyjohnphos_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.30060346; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome10-ts-c3-c4/3m-cyjohnphos-6ome10-ts-c3-c4-orcasp 3m_cyjohnphos_6ome10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.95474053; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-opt 3m_cyjohnphos_6ome11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32722840; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-orcasp 3m_cyjohnphos_6ome11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.97746772; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-opt 3m_cyjohnphos_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04432298; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-orcasp 3m_cyjohnphos_6ome12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.63311402; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome13-t1/3m-cyjohnphos-6ome13-t1-opt 3m_cyjohnphos_6ome13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.06188210; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome13-t1/3m-cyjohnphos-6ome13-t1-orcasp 3m_cyjohnphos_6ome13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.64508421; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-opt 3m_cyjohnphos_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04336006; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-orcasp 3m_cyjohnphos_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.62587913; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 381 to 400 of 3208
