Published April 29, 2026
| Version v1.0
Dataset
Open
VOZBOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOZBOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8aebbe22817c50b4135b9c7d864134e5
|
45.9 MB | Download |
|
md5:ab84cf5b53fbd14abecd312effcd0015
|
1.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.1992.419 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.855 |
| E(S2) SA-CASSCF / eV | 4.917 |
| E(T1) SA-CASSCF / eV | 2.144 |
| E(T2) SA-CASSCF / eV | 2.825 |
| f(S1) SA-CASSCF | 0.072437813 |
| f(S2) SA-CASSCF | 1.539420105 |
| E(S1) SC-NEVPT2 / eV | 2.583 |
| E(S2) SC-NEVPT2 / eV | 3.046 |
| E(T1) SC-NEVPT2 / eV | 1.808 |
| E(T2) SC-NEVPT2 / eV | 2.654 |
| f(S1) SC-NEVPT2 | 0.057244431 |
| f(S2) SC-NEVPT2 | 0.808700356 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOZBOB |
| SMILES | S1N=C2C(C=CC(=C3Sc4ccccc4S3)C2=N1)=C1Sc2ccccc2S1 |
| InChI | InChI=1S/C20H10N2S5/c1-2-6-14-13(5-1)23-19(24-14)11-9-10-12(18-17(11)21-27-22-18)20-25-15-7-3-4-8-16(15)26-20/h1-10H |
| Molecular Formula | C20 H10 N2 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOZBOB&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* |