Published April 29, 2026
| Version v1.0
Dataset
Open
HISCAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of HISCAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807057807 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.043 |
| E(S2) SA-CASSCF / eV | 6.369 |
| E(T1) SA-CASSCF / eV | 5.483 |
| E(T2) SA-CASSCF / eV | 6.028 |
| f(S1) SA-CASSCF | 0.002499143 |
| f(S2) SA-CASSCF | 0.000460152 |
| E(S1) SC-NEVPT2 / eV | 5.638 |
| E(S2) SC-NEVPT2 / eV | 6.166 |
| E(T1) SC-NEVPT2 / eV | 5.335 |
| E(T2) SC-NEVPT2 / eV | 5.865 |
| f(S1) SC-NEVPT2 | 0.002331422 |
| f(S2) SC-NEVPT2 | 0.000445469 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HISCAO |
| SMILES | OC(=O)CNH+ (CC(=O)O- )C1(CCCCC1)C(O)=O |
| InChI | InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18) |
| Molecular Formula | C11 H17 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HISCAO&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* |