Published April 29, 2026
| Version v1.0
Dataset
Open
CEXNEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEXNEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807001869 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.477 |
| E(S2) SA-CASSCF / eV | 5.621 |
| E(T1) SA-CASSCF / eV | 3.756 |
| E(T2) SA-CASSCF / eV | 4.326 |
| f(S1) SA-CASSCF | 0.097102538 |
| f(S2) SA-CASSCF | 0.007885227 |
| E(S1) SC-NEVPT2 / eV | 4.938 |
| E(S2) SC-NEVPT2 / eV | 5.142 |
| E(T1) SC-NEVPT2 / eV | 3.563 |
| E(T2) SC-NEVPT2 / eV | 4.323 |
| f(S1) SC-NEVPT2 | 0.087543671 |
| f(S2) SC-NEVPT2 | 0.007214381 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEXNEZ |
| SMILES | Cc1ccc(O)c(C=NH+ c2ccccc2C(=O)O- )c1 |
| InChI | InChI=1S/C15H13NO3/c1-10-6-7-14(17)11(8-10)9-16-13-5-3-2-4-12(13)15(18)19/h2-9,17H,1H3,(H,18,19) |
| Molecular Formula | C15 H13 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEXNEZ&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* |