Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 561 to 580 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-6ome21-t4/3t-tbujohnphos-6ome21-t4-opt 3t_tbujohnphos_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1896.75887180; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome21-t4/3t-tbujohnphos-6ome21-t4-orcasp 3t_tbujohnphos_6ome21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1894.61267820; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-opt 3t_tbujohnphos_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66954746; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-orcasp 3t_tbujohnphos_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.12193920; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.65457412; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.10081755; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-opt 3t_tbujohnphos_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66422301; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-orcasp 3t_tbujohnphos_6omee03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.10886124; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee04-ts-ec1-ec2/3t-tbujohnphos-6omee04-ts-ec1-ec2-opt 3t_tbujohnphos_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.65682189; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee04-ts-ec1-ec2/3t-tbujohnphos-6omee04-ts-ec1-ec2-orcasp 3t_tbujohnphos_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.09542248; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-opt 3t_tbujohnphos_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.71819486; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-orcasp 3t_tbujohnphos_6omee05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.17076586; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-opt 3t_tbujohnphos_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.02125621; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-orcasp 3t_tbujohnphos_6omee06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.42349533; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-opt 3t_tbujohnphos_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.01334045; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.41628728; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-opt 3t_tbujohnphos_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.03129127; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-orcasp 3t_tbujohnphos_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.42645373; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee12-etrxt/3t-tbujohnphos-6omee12-etrxt-opt 3t_tbujohnphos_6omee12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.68159460; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee12-etrxt/3t-tbujohnphos-6omee12-etrxt-orcasp 3t_tbujohnphos_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.13426798; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 561 to 580 of 3208
