Published April 29, 2026
| Version v1.0
Dataset
Open
FELHEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FELHEJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF00754013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.246 |
| E(S2) SA-CASSCF / eV | 6.398 |
| E(T1) SA-CASSCF / eV | 5.896 |
| E(T2) SA-CASSCF / eV | 6.035 |
| f(S1) SA-CASSCF | 0.000698307 |
| f(S2) SA-CASSCF | 0.000714536 |
| E(S1) SC-NEVPT2 / eV | 5.975 |
| E(S2) SC-NEVPT2 / eV | 6.031 |
| E(T1) SC-NEVPT2 / eV | 5.666 |
| E(T2) SC-NEVPT2 / eV | 5.714 |
| f(S1) SC-NEVPT2 | 0.000667994 |
| f(S2) SC-NEVPT2 | 0.000673568 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FELHEJ |
| SMILES | OCCNH+ (CC(O)=O)CC(=O)O- |
| InChI | InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12) |
| Molecular Formula | C6 H11 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FELHEJ&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* |