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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-23-ts-c5-c6 2h-pcy2tbu-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73590334; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-33-ts-rxt-ya 3n-tbuxphos-33-ts-rxt-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.26362503; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-18-t3-boh3 3q-adjohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.16835030; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-oh0dioxane base-reactants-oh0dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -75.5754021460; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-16-t2-h2o 9d-mejohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.28545188; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-24-t5 2d-potol3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.75684092; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-09-c3 2i-ptbu2cy-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.62687172; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-08-c3-boh3 3a-iprjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.07362598; Eh | |||
 | 7-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-18-t3-boh3 2i-ptbu2cy-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.47691465; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-07-ts-c2-c3 2g-pcy3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06391639; Eh |
Results 341-350 of 5215 (Search time: 0.002 seconds).