Published April 29, 2026
| Version v1.0
Dataset
Open
SAHLOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAHLOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053681105416X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.537 |
| E(S2) SA-CASSCF / eV | 7.257 |
| E(T1) SA-CASSCF / eV | 4.593 |
| E(T2) SA-CASSCF / eV | 5.105 |
| f(S1) SA-CASSCF | 0.089558311 |
| f(S2) SA-CASSCF | 0.042852833 |
| E(S1) SC-NEVPT2 / eV | 6.158 |
| E(S2) SC-NEVPT2 / eV | 6.361 |
| E(T1) SC-NEVPT2 / eV | 4.702 |
| E(T2) SC-NEVPT2 / eV | 4.896 |
| f(S1) SC-NEVPT2 | 0.084371409 |
| f(S2) SC-NEVPT2 | 0.037563469 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAHLOE |
| SMILES | OC(=O)CN1C=N+ (CC(O)=O)C(=C1C(O)=O)C(=O)O- |
| InChI | InChI=1S/C9H8N2O8/c12-4(13)1-10-3-11(2-5(14)15)7(9(18)19)6(10)8(16)17/h3H,1-2H2,(H3-,12,13,14,15,16,17,18,19) |
| Molecular Formula | C9 H8 N2 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAHLOE&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* |