Published April 29, 2026
| Version v1.0
Dataset
Open
PERQAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of PERQAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0022-2860(95)09118-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 7.242 |
| E(S2) SA-CASSCF / eV | 8.037 |
| E(T1) SA-CASSCF / eV | 5.099 |
| E(T2) SA-CASSCF / eV | 5.476 |
| f(S1) SA-CASSCF | 0.085857612 |
| f(S2) SA-CASSCF | 0.024366097 |
| E(S1) SC-NEVPT2 / eV | 6.896 |
| E(S2) SC-NEVPT2 / eV | 7.265 |
| E(T1) SC-NEVPT2 / eV | 5.232 |
| E(T2) SC-NEVPT2 / eV | 5.42 |
| f(S1) SC-NEVPT2 | 0.081749771 |
| f(S2) SC-NEVPT2 | 0.022025657 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PERQAE |
| SMILES | CCOC(=O)CC(N1C=NH+ C=C1)C(=O)O- |
| InChI | InChI=1S/C9H12N2O4/c1-2-15-8(12)5-7(9(13)14)11-4-3-10-6-11/h3-4,6-7H,2,5H2,1H3,(H,13,14) |
| Molecular Formula | C9 H12 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PERQAE&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* |