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 | /3o-davephos/3o-davephos-09-c3/3o-davephos-09-c3-opt 3o-davephos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.73983025; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2/9b-cptjohnphos-14-ts-t1-t2-orcasp 9b-cptjohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.03197857; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-12-ts-rxt-t1/3e-pcy3-12-ts-rxt-t1-orcasp 3e-pcy3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63706407; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-orcasp 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.92568838; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-orcasp 3k-phjohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.65536621; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-83-ts-t2-t3-6mps/3y-me4tbuxphos-83-ts-t2-t3-6mps-opt 3y-me4tbuxphos-83-ts-t2-t3-6mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.78031408; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-01-rxt/3z-adjohnphos-01-rxt-opt 3z-adjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.85847612; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-11-c4/3w-tbuxphos-11-c4-opt 3w-tbuxphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51785886; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-opt 3q-ruphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.37965925; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-orcasp 3t-tbujohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.01623623; Eh |
Results 3091-3100 of 5927 (Search time: 0.006 seconds).