Published April 29, 2026
| Version v1.0
Dataset
Open
COXYEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of COXYEV. Full dataset available here: BenchmarkSet1500.csv.
Files
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(16.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2014.12.050 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.575 |
| E(S2) SA-CASSCF / eV | 5.131 |
| E(T1) SA-CASSCF / eV | 4.39 |
| E(T2) SA-CASSCF / eV | 4.741 |
| f(S1) SA-CASSCF | 0.003258768 |
| f(S2) SA-CASSCF | 0.041465977 |
| E(S1) SC-NEVPT2 / eV | 3.629 |
| E(S2) SC-NEVPT2 / eV | 4.733 |
| E(T1) SC-NEVPT2 / eV | 3.78 |
| E(T2) SC-NEVPT2 / eV | 4.095 |
| f(S1) SC-NEVPT2 | 0.002585174 |
| f(S2) SC-NEVPT2 | 0.038247289 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COXYEV |
| SMILES | CC1=CC(=O)N(Nc2ccccc2)C1=O |
| InChI | InChI=1S/C11H10N2O2/c1-8-7-10(14)13(11(8)15)12-9-5-3-2-4-6-9/h2-7,12H,1H3 |
| Molecular Formula | C11 H10 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COXYEV&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* |