ioChem-BD Browse module - collection page
Pd-catalyzed_Protodeboronation_ChemRxiv_v2 Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Browse
Collection's Items (Sorted by Submit Date in Descending order): 61 to 80 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne13-ts-etrxt-et1/3e-pcy3-6cne13-ts-etrxt-et1-opt 3e_pcy3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.98391005; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne13-ts-etrxt-et1/3e-pcy3-6cne13-ts-etrxt-et1-orcasp 3e_pcy3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.51167944; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-opt 3e_pcy3_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.99535395; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-orcasp 3e_pcy3_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.52224793; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne15-ts-et1-et2/3e-pcy3-6cne15-ts-et1-et2-opt 3e_pcy3_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.97530008; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne15-ts-et1-et2/3e-pcy3-6cne15-ts-et1-et2-orcasp 3e_pcy3_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.50557898; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne16-et2/3e-pcy3-6cne16-et2-opt 3e_pcy3_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.99517103; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne16-et2/3e-pcy3-6cne16-et2-orcasp 3e_pcy3_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.53098982; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-opt 3e_pcy3_6cne17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.30624434; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-orcasp 3e_pcy3_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.79249288; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-opt 3e_pcy3_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.28386258; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-orcasp 3e_pcy3_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.76917907; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne19-et3-bpinoh/3e-pcy3-6cne19-et3-bpinoh-opt 3e_pcy3_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.31710433; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne19-et3-bpinoh/3e-pcy3-6cne19-et3-bpinoh-orcasp 3e_pcy3_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.79666018; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-opt 3e_pcy3_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.04522545; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-orcasp 3e_pcy3_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.88810366; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-opt 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.01954077; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-orcasp 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.85493126; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-opt 3e_pcy3_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03715760; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-orcasp 3e_pcy3_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86579382; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 61 to 80 of 3208
Discover
Calculation type
Method
- 1604 RPBEPBE