Published April 29, 2026
| Version v1.0
Dataset
Open
VETLEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of VETLEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053680605063X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.9 |
| E(S2) SA-CASSCF / eV | 6.088 |
| E(T1) SA-CASSCF / eV | 3.299 |
| E(T2) SA-CASSCF / eV | 4.619 |
| f(S1) SA-CASSCF | 0.466145732 |
| f(S2) SA-CASSCF | 0.658844927 |
| E(S1) SC-NEVPT2 / eV | 3.873 |
| E(S2) SC-NEVPT2 / eV | 4.588 |
| E(T1) SC-NEVPT2 / eV | 2.798 |
| E(T2) SC-NEVPT2 / eV | 4.46 |
| f(S1) SC-NEVPT2 | 0.368441791 |
| f(S2) SC-NEVPT2 | 0.496502653 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VETLEM |
| SMILES | COc1cc(OC)c(C=CC(=O)c2ccc(F)cc2)cc1OC |
| InChI | InChI=1S/C18H17FO4/c1-21-16-11-18(23-3)17(22-2)10-13(16)6-9-15(20)12-4-7-14(19)8-5-12/h4-11H,1-3H3 |
| Molecular Formula | C18 H17 F1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VETLEM&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* |