Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 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-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-opt 3t_tbujohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2126.57086098; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-orcasp 3t_tbujohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2124.31349036; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-opt 3t_tbujohnphos_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.51811500; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-orcasp 3t_tbujohnphos_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.39209111; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-opt 3t_tbujohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.48943461; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-orcasp 3t_tbujohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.35029537; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-opt 3t_tbujohnphos_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.51903520; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-orcasp 3t_tbujohnphos_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.38527657; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-opt 3t_tbujohnphos_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.43459031; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-orcasp 3t_tbujohnphos_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.90206066; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne02-ts-ecrxt-ec1/3t-tbujohnphos-6cne02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.41932917; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne02-ts-ecrxt-ec1/3t-tbujohnphos-6cne02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.88153080; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-opt 3t_tbujohnphos_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.42575780; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-orcasp 3t_tbujohnphos_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.88621201; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne04-ts-ec1-ec2/3t-tbujohnphos-6cne04-ts-ec1-ec2-opt 3t_tbujohnphos_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.41893822; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne04-ts-ec1-ec2/3t-tbujohnphos-6cne04-ts-ec1-ec2-orcasp 3t_tbujohnphos_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.87204536; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-opt 3t_tbujohnphos_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.48055658; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-orcasp 3t_tbujohnphos_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.94779687; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-opt 3t_tbujohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.78562092; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-orcasp 3t_tbujohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.20358841; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 481 to 500 of 3208
