Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 2701 to 2720 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3/9b-cptjohnphos-41-p1-boh3-opt 9b-cptjohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3228.35927591; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3/9b-cptjohnphos-41-p1-boh3-orcasp 9b-cptjohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3224.98230775; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-42-p1/9b-cptjohnphos-42-p1-opt 9b-cptjohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2976.29648544; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-42-p1/9b-cptjohnphos-42-p1-orcasp 9b-cptjohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2973.04929619; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig/9b-cptjohnphos-43-t3-lig-opt 9b-cptjohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.58029855; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig/9b-cptjohnphos-43-t3-lig-orcasp 9b-cptjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30340703; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-44-ts-t3-p1/9b-cptjohnphos-44-ts-t3-p1-opt 9b-cptjohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.56121798; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-44-ts-t3-p1/9b-cptjohnphos-44-ts-t3-p1-orcasp 9b-cptjohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.27167997; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o/9b-cptjohnphos-45-p1-h2o-opt 9b-cptjohnphos-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.59690022; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o/9b-cptjohnphos-45-p1-h2o-orcasp 9b-cptjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30836617; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-opt 9b-cptjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1194.01849777; Eh | | | |
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-orcasp 9b-cptjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1192.91548610; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-opt 9c-etjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2480.80854978; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-orcasp 9c-etjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2478.10893435; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-opt 9c-etjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.25709545; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-orcasp 9c-etjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.36357088; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-opt 9c-etjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.23306208; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-orcasp 9c-etjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.33060738; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-opt 9c-etjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.26142084; Eh | | | |
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-orcasp 9c-etjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.34948383; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 2701 to 2720 of 3208
