Published April 29, 2026
| Version v1.0
Dataset
Open
TABVEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of TABVEX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19901230411 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.453 |
| E(S2) SA-CASSCF / eV | 6.091 |
| E(T1) SA-CASSCF / eV | 4.298 |
| E(T2) SA-CASSCF / eV | 4.869 |
| f(S1) SA-CASSCF | 1.35e-05 |
| f(S2) SA-CASSCF | 0.002441574 |
| E(S1) SC-NEVPT2 / eV | 3.695 |
| E(S2) SC-NEVPT2 / eV | 4.508 |
| E(T1) SC-NEVPT2 / eV | 3.61 |
| E(T2) SC-NEVPT2 / eV | 4.639 |
| f(S1) SC-NEVPT2 | 1.12e-05 |
| f(S2) SC-NEVPT2 | 0.001806867 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TABVEX |
| SMILES | CCB- 12Se B- (CC)(N3N+ 1=C(C)C=C3C)N+ 1=C(C)C=C(C)N21 |
| InChI | InChI=1S/C14H24B2N4Se/c1-7-15-17-11(3)9-13(5)19(17)16(8-2,21-15)20-14(6)10-12(4)18(15)20/h9-10H,7-8H2,1-6H3 |
| Molecular Formula | C14 H24 B2 N4 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TABVEX&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* |