Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 2141 to 2160 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-13-t1/3v-tbudavephos-13-t1-opt 3v-tbudavephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.88286875; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-13-t1/3v-tbudavephos-13-t1-orcasp 3v-tbudavephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.56559158; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-14-ts-t1-t2/3v-tbudavephos-14-ts-t1-t2-opt 3v-tbudavephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.86532451; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-14-ts-t1-t2/3v-tbudavephos-14-ts-t1-t2-orcasp 3v-tbudavephos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.54885735; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-15-t2/3v-tbudavephos-15-t2-opt 3v-tbudavephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.89491148; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-15-t2/3v-tbudavephos-15-t2-orcasp 3v-tbudavephos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.58546555; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-16-t2-h2o/3v-tbudavephos-16-t2-h2o-opt 3v-tbudavephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20196874; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-16-t2-h2o/3v-tbudavephos-16-t2-h2o-orcasp 3v-tbudavephos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.83177567; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-17-ts-t2-t3/3v-tbudavephos-17-ts-t2-t3-opt 3v-tbudavephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.17856349; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-17-ts-t2-t3/3v-tbudavephos-17-ts-t2-t3-orcasp 3v-tbudavephos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.81805615; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-18-t3-boh3/3v-tbudavephos-18-t3-boh3-opt 3v-tbudavephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20115908; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-18-t3-boh3/3v-tbudavephos-18-t3-boh3-orcasp 3v-tbudavephos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.83911545; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-19-t3/3v-tbudavephos-19-t3-opt 3v-tbudavephos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.14673559; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-19-t3/3v-tbudavephos-19-t3-orcasp 3v-tbudavephos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.91775655; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-20-ts-t3-t4/3v-tbudavephos-20-ts-t3-t4-opt 3v-tbudavephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.11859723; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-20-ts-t3-t4/3v-tbudavephos-20-ts-t3-t4-orcasp 3v-tbudavephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.87894414; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-opt 3v-tbudavephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.14970671; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-orcasp 3v-tbudavephos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.91970619; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-22-c5/3v-tbudavephos-22-c5-opt 3v-tbudavephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20657746; Eh | | | |
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-22-c5/3v-tbudavephos-22-c5-orcasp 3v-tbudavephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.84662757; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 2141 to 2160 of 3208
