Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 1601 to 1620 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-opt 3m-cyjohnphos-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.94510642; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-orcasp 3m-cyjohnphos-53-ts-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.90439627; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-opt 3m-cyjohnphos-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1628.16088282; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-orcasp 3m-cyjohnphos-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1626.35220086; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-opt 3m-cyjohnphos-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1628.16087732; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-orcasp 3m-cyjohnphos-55-tw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1626.35205462; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-56-oh-ref/3m-cyjohnphos-56-oh-ref-opt 3m-cyjohnphos-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1627.59558729; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-56-oh-ref/3m-cyjohnphos-56-oh-ref-orcasp 3m-cyjohnphos-56-oh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1625.82134082; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-57-koh-ref/3m-cyjohnphos-57-koh-ref-opt 3m-cyjohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.25951553; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-57-koh-ref/3m-cyjohnphos-57-koh-ref-orcasp 3m-cyjohnphos-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.40663325; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-58-c2alt/3m-cyjohnphos-58-c2alt-opt 3m-cyjohnphos-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.78542265; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-58-c2alt/3m-cyjohnphos-58-c2alt-orcasp 3m-cyjohnphos-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.46094038; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-opt 3m-cyjohnphos-85-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3721.53010160; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-orcasp 3m-cyjohnphos-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3717.08998670; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-opt 3m-cyjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1272.50223117; Eh | | | |
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-orcasp 3m-cyjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1271.28951267; Eh | | | |
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-opt 3n-cymephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3182.25981698; Eh | | | |
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-orcasp 3n-cymephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3178.58625463; Eh | | | |
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-opt 3n-cymephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.98676215; Eh | | | |
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-orcasp 3n-cymephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.60415462; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 1601 to 1620 of 3208
