Published April 29, 2026
| Version v1.0
Dataset
Open
DIXJIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIXJIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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(21.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.200700464 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.33 |
| E(S2) SA-CASSCF / eV | 5.53 |
| E(T1) SA-CASSCF / eV | 2.114 |
| E(T2) SA-CASSCF / eV | 3.381 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.000441729 |
| E(S1) SC-NEVPT2 / eV | 4.312 |
| E(S2) SC-NEVPT2 / eV | 5.576 |
| E(T1) SC-NEVPT2 / eV | 2.134 |
| E(T2) SC-NEVPT2 / eV | 3.502 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.00044543 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIXJIE |
| SMILES | COC(=O)C=CC=CC=CC=CC(=O)OC |
| InChI | InChI=1S/C12H14O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H,1-2H3 |
| Molecular Formula | C12 H14 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIXJIE&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* |