Published April 29, 2026
| Version v1.0
Dataset
Open
ETUWOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of ETUWOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.2533/000942903777678812 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.539 |
| E(S2) SA-CASSCF / eV | 6.758 |
| E(T1) SA-CASSCF / eV | 4.247 |
| E(T2) SA-CASSCF / eV | 4.254 |
| f(S1) SA-CASSCF | 0.045888899 |
| f(S2) SA-CASSCF | 0.000642347 |
| E(S1) SC-NEVPT2 / eV | 3.958 |
| E(S2) SC-NEVPT2 / eV | 4.96 |
| E(T1) SC-NEVPT2 / eV | 4.211 |
| E(T2) SC-NEVPT2 / eV | 4.501 |
| f(S1) SC-NEVPT2 | 0.041087613 |
| f(S2) SC-NEVPT2 | 0.000376185 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ETUWOF |
| SMILES | COC(=O)CCC1=CNC(=C1)CN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C17H16N2O4/c1-23-15(20)7-6-11-8-12(18-9-11)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-5,8-9,18H,6-7,10H2,1H3 |
| Molecular Formula | C17 H16 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ETUWOF&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* |