Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-22-c5/3s-brettphos-22-c5-orcasp 3s-brettphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.74068724; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-66-ts-t2-t4ob/3x-tbubrettphos-66-ts-t2-t4ob-opt 3x-tbubrettphos-66-ts-t2-t4ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.88171563; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-07-ts-c2-c3/3w-tbuxphos-07-ts-c2-c3-opt 3w-tbuxphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.59989694; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-16-t2-h2o/3o-davephos-16-t2-h2o-opt 3o-davephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.77670988; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-binaph/base-reactants-binaph-opt base-reactants-binaph-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -769.110452344; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-21-t4/3w-tbuxphos-21-t4-opt 3w-tbuxphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.54219971; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-76-t5ob-1h2o/3w-tbuxphos-76-t5ob-1h2o-orcasp 3w-tbuxphos-76-t5ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.24222346; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-32-ts-xb-t3/3x-tbubrettphos-32-ts-xb-t3-orcasp 3x-tbubrettphos-32-ts-xb-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.38713438; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-00-lpdoh2/3l-phdavephos-00-lpdoh2-orcasp 3l-phdavephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3353.06367765; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-11-c4/3j-iprjohnphos-11-c4-orcasp 3j-iprjohnphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1702.03097732; Eh |
Results 4211-4220 of 5927 (Search time: 0.002 seconds).