Published April 29, 2026
| Version v1.0
Dataset
Open
VESRAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of VESRAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201202096 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.466 |
| E(S2) SA-CASSCF / eV | 8.531 |
| E(T1) SA-CASSCF / eV | 4.912 |
| E(T2) SA-CASSCF / eV | 5.568 |
| f(S1) SA-CASSCF | 0.179858135 |
| f(S2) SA-CASSCF | 0.068535914 |
| E(S1) SC-NEVPT2 / eV | 6.122 |
| E(S2) SC-NEVPT2 / eV | 7.042 |
| E(T1) SC-NEVPT2 / eV | 4.859 |
| E(T2) SC-NEVPT2 / eV | 5.525 |
| f(S1) SC-NEVPT2 | 0.170281337 |
| f(S2) SC-NEVPT2 | 0.056571133 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VESRAO |
| SMILES | COC(=O)N(CC(C)(N1C=CN+ (=C1)C)C(=O)OC)S(=O)(=O)O- |
| InChI | InChI=1S/C11H17N3O7S/c1-11(9(15)20-3,13-6-5-12(2)8-13)7-14(10(16)21-4)22(17,18)19/h5-6,8H,7H2,1-4H3 |
| Molecular Formula | C11 H17 N3 O7 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VESRAO&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* |