Published April 29, 2026
| Version v1.0
Dataset
Open
EVIFEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of EVIFEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804007536 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.362 |
| E(S2) SA-CASSCF / eV | 5.396 |
| E(T1) SA-CASSCF / eV | 4.181 |
| E(T2) SA-CASSCF / eV | 4.464 |
| f(S1) SA-CASSCF | 0.000879999 |
| f(S2) SA-CASSCF | 0.000386146 |
| E(S1) SC-NEVPT2 / eV | 4.207 |
| E(S2) SC-NEVPT2 / eV | 5.245 |
| E(T1) SC-NEVPT2 / eV | 3.928 |
| E(T2) SC-NEVPT2 / eV | 4.136 |
| f(S1) SC-NEVPT2 | 0.000848745 |
| f(S2) SC-NEVPT2 | 0.000375329 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EVIFEU |
| SMILES | Cc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O |
| InChI | InChI=1S/C15H11ClN2O2/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16)7-12(11)15(18)20/h2-7H,17H2,1H3 |
| Molecular Formula | C15 H11 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EVIFEU&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* |