Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 281 to 300 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-opt 3h_ptbu3_6omee12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.37072372; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-orcasp 3h_ptbu3_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.17214554; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee13-ts-etrxt-et1/3h-ptbu3-6omee13-ts-etrxt-et1-opt 3h_ptbu3_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.35522959; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee13-ts-etrxt-et1/3h-ptbu3-6omee13-ts-etrxt-et1-orcasp 3h_ptbu3_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.15099874; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee14-et1/3h-ptbu3-6omee14-et1-opt 3h_ptbu3_6omee14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.37139155; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee14-et1/3h-ptbu3-6omee14-et1-orcasp 3h_ptbu3_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.16634904; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee15-ts-et1-et2/3h-ptbu3-6omee15-ts-et1-et2-opt 3h_ptbu3_6omee15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.35235976; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee15-ts-et1-et2/3h-ptbu3-6omee15-ts-et1-et2-orcasp 3h_ptbu3_6omee15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.14514202; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-opt 3h_ptbu3_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.37067306; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-orcasp 3h_ptbu3_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.17330126; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-opt 3h_ptbu3_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.67975783; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-orcasp 3h_ptbu3_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.43058291; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee18-ts-et2-et3/3h-ptbu3-6omee18-ts-et2-et3-opt 3h_ptbu3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.66157118; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee18-ts-et2-et3/3h-ptbu3-6omee18-ts-et2-et3-orcasp 3h_ptbu3_6omee18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.41471759; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-opt 3h_ptbu3_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.69436070; Eh | | | |
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-orcasp 3h_ptbu3_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.43713128; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72946083; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-orcasp 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.40596208; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn01-rxt/3m-cyjohnphos-6cn01-rxt-opt 3m_cyjohnphos_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.83070454; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn01-rxt/3m-cyjohnphos-6cn01-rxt-orcasp 3m_cyjohnphos_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.43377658; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 281 to 300 of 3208
