Published April 29, 2026
| Version v1.0
Dataset
Open
OYOVOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of OYOVOO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(69.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:20038b5c8b890e88c72fe47bd230ec62
|
69.9 MB | Download |
|
md5:ae8014cbda0feb8c4841aa9d6cced76f
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201100592 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.376 |
| E(S2) SA-CASSCF / eV | 5.478 |
| E(T1) SA-CASSCF / eV | 2.694 |
| E(T2) SA-CASSCF / eV | 4.06 |
| f(S1) SA-CASSCF | 0.000451376 |
| f(S2) SA-CASSCF | 0.036834377 |
| E(S1) SC-NEVPT2 / eV | 4.539 |
| E(S2) SC-NEVPT2 / eV | 5.381 |
| E(T1) SC-NEVPT2 / eV | 2.862 |
| E(T2) SC-NEVPT2 / eV | 4.349 |
| f(S1) SC-NEVPT2 | 0.00046818 |
| f(S2) SC-NEVPT2 | 0.036182487 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OYOVOO |
| SMILES | CCCCCCN1c2ccccc2Sc2cc(ccc12)C=C1SC(=S)N(C)C1=O |
| InChI | InChI=1S/C23H24N2OS3/c1-3-4-5-8-13-25-17-9-6-7-10-19(17)28-20-14-16(11-12-18(20)25)15-21-22(26)24(2)23(27)29-21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3 |
| Molecular Formula | C23 H24 N2 O1 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OYOVOO&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* |