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 | /3j-iprjohnphos/3j-iprjohnphos-02-ts-rxt-c1/3j-iprjohnphos-02-ts-rxt-c1-opt 3j-iprjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.69884940; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-opt 3g-ptbu2cy-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14078897; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-05-c2/3b-potol3-05-c2-opt 3b-potol3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.68219468; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-opt 3d-pcpt3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.99600061; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-orcasp 3t_tbujohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.17893453; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-08-c3-boh3/3j-iprjohnphos-08-c3-boh3-orcasp 3j-iprjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1954.01219685; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-39-t2-lig/9h-pme3-39-t2-lig-orcasp 9h-pme3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.93047225; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-orcasp 3n-cymephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3178.58625463; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-15-t2/3b-potol3-15-t2-orcasp 3b-potol3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.51540927; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-76-t5ob-1h2o/3w-tbuxphos-76-t5ob-1h2o-opt 3w-tbuxphos-76-t5ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.45463674; Eh |
Results 4131-4140 of 5927 (Search time: 0.002 seconds).