Published April 29, 2026
| Version v1.0
Dataset
Open
VOKBAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOKBAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc137q24 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.799 |
| E(S2) SA-CASSCF / eV | 4.09 |
| E(T1) SA-CASSCF / eV | 1.576 |
| E(T2) SA-CASSCF / eV | 3.225 |
| f(S1) SA-CASSCF | 0.072849973 |
| f(S2) SA-CASSCF | 0.612010615 |
| E(S1) SC-NEVPT2 / eV | 2.764 |
| E(S2) SC-NEVPT2 / eV | 3.438 |
| E(T1) SC-NEVPT2 / eV | 1.421 |
| E(T2) SC-NEVPT2 / eV | 3.265 |
| f(S1) SC-NEVPT2 | 0.065929861 |
| f(S2) SC-NEVPT2 | 0.41363423 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOKBAA |
| SMILES | CCCCCCN1C(=O)C2=C(N(CCCCCC)C(=O)C2=C1C1=CC=C(Br)S1)C1=CC=C(Br)S1 |
| InChI | InChI=1S/C26H30Br2N2O2S2/c1-3-5-7-9-15-29-23(17-11-13-19(27)33-17)21-22(25(29)31)24(18-12-14-20(28)34-18)30(26(21)32)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3 |
| Molecular Formula | C26 H30 Br2 N2 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOKBAA&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* |