Published April 29, 2026
| Version v1.0
Dataset
Open
CRETAL01
Description
Excited state energies, ORCA output file and optimised ground state geometry of CRETAL01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0014-5793(81)80878-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.52 |
| E(S2) SA-CASSCF / eV | 5.472 |
| E(T1) SA-CASSCF / eV | 2.834 |
| E(T2) SA-CASSCF / eV | 3.188 |
| f(S1) SA-CASSCF | 0.000228948 |
| f(S2) SA-CASSCF | 0.241112753 |
| E(S1) SC-NEVPT2 / eV | 3.564 |
| E(S2) SC-NEVPT2 / eV | 4.326 |
| E(T1) SC-NEVPT2 / eV | 2.59 |
| E(T2) SC-NEVPT2 / eV | 3.281 |
| f(S1) SC-NEVPT2 | 0.000231816 |
| f(S2) SC-NEVPT2 | 0.190596382 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CRETAL01 |
| SMILES | CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
| InChI | InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 |
| Molecular Formula | C20 H28 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CRETAL01&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* |