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): 141 to 160 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-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-opt 3e_pcy3_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23164135; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-orcasp 3e_pcy3_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.75226168; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-opt 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.54168533; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-orcasp 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.01284426; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-opt 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.52132743; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-orcasp 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2307.99073396; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-opt 3e_pcy3_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.55451173; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-orcasp 3e_pcy3_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.01828293; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-opt 3h_ptbu3_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.94537211; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-orcasp 3h_ptbu3_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.08589021; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-opt 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91866422; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-orcasp 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05269074; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-opt 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92286593; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-orcasp 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05100044; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-opt 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91904427; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-orcasp 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.04500791; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-opt 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.98206488; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-orcasp 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.12170190; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-opt 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28764096; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-orcasp 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.38199111; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 3208
Discover
Calculation type
Method
- 1604 RPBEPBE