Published April 29, 2026
| Version v1.0
Dataset
Open
AQOWAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of AQOWAG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6RA15329A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.828 |
| E(S2) SA-CASSCF / eV | 5.926 |
| E(T1) SA-CASSCF / eV | 4.24 |
| E(T2) SA-CASSCF / eV | 4.575 |
| f(S1) SA-CASSCF | 0.052763151 |
| f(S2) SA-CASSCF | 0.000996983 |
| E(S1) SC-NEVPT2 / eV | 4.004 |
| E(S2) SC-NEVPT2 / eV | 4.577 |
| E(T1) SC-NEVPT2 / eV | 3.859 |
| E(T2) SC-NEVPT2 / eV | 4.344 |
| f(S1) SC-NEVPT2 | 0.041437927 |
| f(S2) SC-NEVPT2 | 0.000673606 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AQOWAG |
| SMILES | CCOP(=O)(CC(C)(N1C(=O)c2ccccc2C1=O)C1=CC=CN1)OCC |
| InChI | InChI=1S/C19H23N2O5P/c1-4-25-27(24,26-5-2)13-19(3,16-11-8-12-20-16)21-17(22)14-9-6-7-10-15(14)18(21)23/h6-12,20H,4-5,13H2,1-3H3 |
| Molecular Formula | C19 H23 N2 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AQOWAG&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* |