Published April 29, 2026
| Version v1.0
Dataset
Open
HEPPAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEPPAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0031-9422(00)89659-4 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.714 |
| E(S2) SA-CASSCF / eV | 4.565 |
| E(T1) SA-CASSCF / eV | 2.237 |
| E(T2) SA-CASSCF / eV | 3.394 |
| f(S1) SA-CASSCF | 5.14e-06 |
| f(S2) SA-CASSCF | 0.011275955 |
| E(S1) SC-NEVPT2 / eV | 3.433 |
| E(S2) SC-NEVPT2 / eV | 4.118 |
| E(T1) SC-NEVPT2 / eV | 2.07 |
| E(T2) SC-NEVPT2 / eV | 3.214 |
| f(S1) SC-NEVPT2 | 4.75e-06 |
| f(S2) SC-NEVPT2 | 0.010172338 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEPPAT |
| SMILES | CC(=O)C(C)=CC=CC=CC1=C(C)C(=O)OC1=O |
| InChI | InChI=1S/C14H14O4/c1-9(11(3)15)7-5-4-6-8-12-10(2)13(16)18-14(12)17/h4-8H,1-3H3 |
| Molecular Formula | C14 H14 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEPPAT&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* |