Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 681 to 700 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-opt 3aa-adbrettphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.55315277; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-orcasp 3aa-adbrettphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.09955355; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-opt 3aa-adbrettphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.54810369; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-orcasp 3aa-adbrettphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.09317014; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-05-c2/3aa-adbrettphos-05-c2-opt 3aa-adbrettphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.61233618; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-05-c2/3aa-adbrettphos-05-c2-orcasp 3aa-adbrettphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.16562640; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-opt 3aa-adbrettphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.91876375; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-orcasp 3aa-adbrettphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.42224086; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-opt 3aa-adbrettphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.90811136; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-orcasp 3aa-adbrettphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.41196377; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-opt 3aa-adbrettphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.91933908; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-orcasp 3aa-adbrettphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.42013962; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-09-c3/3aa-adbrettphos-09-c3-opt 3aa-adbrettphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.85493769; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-09-c3/3aa-adbrettphos-09-c3-orcasp 3aa-adbrettphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.48116910; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-opt 3aa-adbrettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.79987430; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-orcasp 3aa-adbrettphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.42213509; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-opt 3aa-adbrettphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.81705674; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-orcasp 3aa-adbrettphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.44280163; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-opt 3aa-adbrettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.56165472; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-orcasp 3aa-adbrettphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.10819766; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 681 to 700 of 3208
