Published April 29, 2026
| Version v1.0
Dataset
Open
QEVTUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEVTUH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:51d7fb7cb18076474fa4f3ccf63b7f64
|
39.8 MB | Download |
|
md5:2720598dcaa683faab14553b3a44e76d
|
2.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp064937j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.72 |
| E(S2) SA-CASSCF / eV | 5.214 |
| E(T1) SA-CASSCF / eV | 2.444 |
| E(T2) SA-CASSCF / eV | 3.766 |
| f(S1) SA-CASSCF | 1.209774661 |
| f(S2) SA-CASSCF | 1.041426454 |
| E(S1) SC-NEVPT2 / eV | 3.651 |
| E(S2) SC-NEVPT2 / eV | 4.218 |
| E(T1) SC-NEVPT2 / eV | 2.198 |
| E(T2) SC-NEVPT2 / eV | 3.643 |
| f(S1) SC-NEVPT2 | 0.935855315 |
| f(S2) SC-NEVPT2 | 0.842432665 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEVTUH |
| SMILES | COc1ccc(C=CC=CC=Cc2ccc(cc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C19H17NO3/c1-23-19-14-10-17(11-15-19)7-5-3-2-4-6-16-8-12-18(13-9-16)20(21)22/h2-15H,1H3 |
| Molecular Formula | C19 H17 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEVTUH&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* |