Published April 29, 2026
| Version v1.0
Dataset
Open
WONQOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WONQOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c58c0d675dd7808ac7815ca45da9012d
|
43.5 MB | Download |
|
md5:13447e2f9357db02bc83864b4aebf450
|
2.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1521-3773(20000901)39:17<3067::AID-ANIE3067>3.3.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.939 |
| E(S2) SA-CASSCF / eV | 5.796 |
| E(T1) SA-CASSCF / eV | 2.821 |
| E(T2) SA-CASSCF / eV | 2.981 |
| f(S1) SA-CASSCF | 8.36e-06 |
| f(S2) SA-CASSCF | 0.580016763 |
| E(S1) SC-NEVPT2 / eV | 3.257 |
| E(S2) SC-NEVPT2 / eV | 4.27 |
| E(T1) SC-NEVPT2 / eV | 3.171 |
| E(T2) SC-NEVPT2 / eV | 3.389 |
| f(S1) SC-NEVPT2 | 9.26e-06 |
| f(S2) SC-NEVPT2 | 0.427280285 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WONQOF |
| SMILES | CC=CC(O)C(C)C(=O)N1C(C)C(OC1=Se )c1ccccc1 |
| InChI | InChI=1S/C17H21NO3Se/c1-4-8-14(19)11(2)16(20)18-12(3)15(21-17(18)22)13-9-6-5-7-10-13/h4-12,14-15,19H,1-3H3 |
| Molecular Formula | C17 H21 N1 O3 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WONQOF&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* |