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 | /3a-pph3/3a-pph3-19-t3/3a-pph3-19-t3-orcasp 3a-pph3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32457217; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-14-ts-t1-t2/3a-pph3-14-ts-t1-t2-opt 3a-pph3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.90677763; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-opt 3a-pph3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.24435961; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-opt 3a-pph3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.93648084; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-opt 3a-pph3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92309730; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-12-ts-rxt-t1/3a-pph3-12-ts-rxt-t1-orcasp 3a-pph3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.96091593; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-14-ts-t1-t2/3a-pph3-14-ts-t1-t2-orcasp 3a-pph3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95953521; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-16-t2-h2o/3a-pph3-16-t2-h2o-orcasp 3a-pph3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25085865; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-orcasp 3a-pph3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.99353917; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-orcasp 3a-pph3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97241849; Eh |
Results 5181-5190 of 5215 (Search time: 0.008 seconds).