Published April 29, 2026
| Version v1.0
Dataset
Open
YEGVEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEGVEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.5 MB)
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md5:db5dfcb48c2af4cd5181ac344cb8c1c6
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2006.02.097 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.54 |
| E(S2) SA-CASSCF / eV | 5.692 |
| E(T1) SA-CASSCF / eV | 3.376 |
| E(T2) SA-CASSCF / eV | 3.946 |
| f(S1) SA-CASSCF | 0.4448635 |
| f(S2) SA-CASSCF | 0.233057826 |
| E(S1) SC-NEVPT2 / eV | 3.749 |
| E(S2) SC-NEVPT2 / eV | 4.423 |
| E(T1) SC-NEVPT2 / eV | 3.291 |
| E(T2) SC-NEVPT2 / eV | 3.57 |
| f(S1) SC-NEVPT2 | 0.355182753 |
| f(S2) SC-NEVPT2 | 0.153488015 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEGVEM |
| SMILES | CCOC(=O)N1C2=C(SC(S2)=NC(=O)c2ccccc2)C(=C1c1ccccc1)C(=O)OCC |
| InChI | InChI=1S/C24H20N2O5S2/c1-3-30-22(28)17-18(15-11-7-5-8-12-15)26(24(29)31-4-2)21-19(17)32-23(33-21)25-20(27)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3 |
| Molecular Formula | C24 H20 N2 O5 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEGVEM&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* |