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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2019 | H2O | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; ZORA-def2-TZVP | -76.14488511; Eh | |||
 | 10-Sep-2019 | CeO(NO3)3 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9932.52724464; Eh | |||
 | 10-Sep-2019 | cis_NdO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2; mp2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -10517.72964142; Eh | |||
 | 24-Jul-2023 | small-nd-ipr-tetramer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization | U-DFT | def2-TZVP; def2-SV(P) | -9823.912991336; Eh |
Results 21-24 of 24 (Search time: 0.001 seconds).