Published April 29, 2026
| Version v1.0
Dataset
Open
ECOVEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of ECOVEA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989017014311 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.183 |
| E(S2) SA-CASSCF / eV | 7.087 |
| E(T1) SA-CASSCF / eV | 3.104 |
| E(T2) SA-CASSCF / eV | 4.239 |
| f(S1) SA-CASSCF | 0.336897275 |
| f(S2) SA-CASSCF | 0.71903834 |
| E(S1) SC-NEVPT2 / eV | 4.671 |
| E(S2) SC-NEVPT2 / eV | 5.064 |
| E(T1) SC-NEVPT2 / eV | 3.117 |
| E(T2) SC-NEVPT2 / eV | 4.137 |
| f(S1) SC-NEVPT2 | 0.254478338 |
| f(S2) SC-NEVPT2 | 0.513814708 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ECOVEA |
| SMILES | COC(=O)C=C1SC(=NN=C(C)C2CCC(=CC2)C)N(C)C1=O |
| InChI | InChI=1S/C16H21N3O3S/c1-10-5-7-12(8-6-10)11(2)17-18-16-19(3)15(21)13(23-16)9-14(20)22-4/h5,9,12H,6-8H2,1-4H3 |
| Molecular Formula | C16 H21 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECOVEA&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* |