Published April 29, 2026
| Version v1.0
Dataset
Open
CIVZEM10
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIVZEM10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1985.171.14.87 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.679 |
| E(S2) SA-CASSCF / eV | 5.254 |
| E(T1) SA-CASSCF / eV | 3.186 |
| E(T2) SA-CASSCF / eV | 4.659 |
| f(S1) SA-CASSCF | 1.17412746 |
| f(S2) SA-CASSCF | 0.03682341 |
| E(S1) SC-NEVPT2 / eV | 3.541 |
| E(S2) SC-NEVPT2 / eV | 4.663 |
| E(T1) SC-NEVPT2 / eV | 2.887 |
| E(T2) SC-NEVPT2 / eV | 4.204 |
| f(S1) SC-NEVPT2 | 0.888505011 |
| f(S2) SC-NEVPT2 | 0.032683012 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIVZEM10 |
| SMILES | CC(=O)C(=NNc1ccccc1C)C(=O)Nc1ccccc1 |
| InChI | InChI=1S/C17H17N3O2/c1-12-8-6-7-11-15(12)19-20-16(13(2)21)17(22)18-14-9-4-3-5-10-14/h3-11,19H,1-2H3,(H,18,22) |
| Molecular Formula | C17 H17 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIVZEM10&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |