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 | /3w-tbuxphos/3w-tbuxphos-03-c1/3w-tbuxphos-03-c1-opt 3w-tbuxphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.25400487; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-orcasp 3c-pipr3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.81571017; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-14-ts-t1-t2/3o-davephos-14-ts-t1-t2-orcasp 3o-davephos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.93646051; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-20-ts-t3-t4/9g-pet3-20-ts-t3-t4-orcasp 9g-pet3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.36652270; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-16-t2-h2o/3e-pcy3-16-t2-h2o-orcasp 3e-pcy3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.92205742; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-53-ts-ref/3e-pcy3-53-ts-ref-orcasp 3e-pcy3-53-ts-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.13886033; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-99-lig/3o-davephos-99-lig-orcasp 3o-davephos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1404.82621954; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-opt 3m_cyjohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.03911302; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee01-ecrxt/3h-ptbu3-6omee01-ecrxt-opt 3h_ptbu3_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.36825513; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-17-ts-t2-t3/3m-cyjohnphos-17-ts-t2-t3-orcasp 3m-cyjohnphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.67105218; Eh |
Results 5401-5410 of 5927 (Search time: 0.004 seconds).