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. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Mar-2021 | /GeomOpt_wB97XD M83 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2059.40646086; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M89 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1673.9949213; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M76 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2251.09081734; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M84 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3941219; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M85 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1511517; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M82 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1435334; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M54 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.12123471; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M45 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3927.0982144; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M46 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3927.11053029; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD pyridine | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GEN | -248.2112174; Eh |
Results 11-20 of 77 (Search time: 0.001 seconds).
Discover
Method
- 47 RHF