Published April 29, 2026
| Version v1.0
Dataset
Open
EZEGEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of EZEGEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270111030952 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.452 |
| E(S2) SA-CASSCF / eV | 6.058 |
| E(T1) SA-CASSCF / eV | 3.807 |
| E(T2) SA-CASSCF / eV | 4.465 |
| f(S1) SA-CASSCF | 0.058122587 |
| f(S2) SA-CASSCF | 1.330176576 |
| E(S1) SC-NEVPT2 / eV | 3.974 |
| E(S2) SC-NEVPT2 / eV | 4.238 |
| E(T1) SC-NEVPT2 / eV | 3.297 |
| E(T2) SC-NEVPT2 / eV | 3.828 |
| f(S1) SC-NEVPT2 | 0.045186425 |
| f(S2) SC-NEVPT2 | 0.872575256 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EZEGEW |
| SMILES | COc1cc(C=Nc2ccc(cc2)N(=O)=O)cc(OC)c1OC |
| InChI | InChI=1S/C16H16N2O5/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-17-12-4-6-13(7-5-12)18(19)20/h4-10H,1-3H3 |
| Molecular Formula | C16 H16 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EZEGEW&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* |