Published April 29, 2026
| Version v1.0
Dataset
Open
VANBOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of VANBOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270188010236 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.209 |
| E(S2) SA-CASSCF / eV | 10.187 |
| E(T1) SA-CASSCF / eV | 5.905 |
| E(T2) SA-CASSCF / eV | 6.499 |
| f(S1) SA-CASSCF | 0.001294079 |
| f(S2) SA-CASSCF | 0.125251081 |
| E(S1) SC-NEVPT2 / eV | 6.261 |
| E(S2) SC-NEVPT2 / eV | 8.019 |
| E(T1) SC-NEVPT2 / eV | 5.98 |
| E(T2) SC-NEVPT2 / eV | 6.912 |
| f(S1) SC-NEVPT2 | 0.001304982 |
| f(S2) SC-NEVPT2 | 0.098599255 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VANBOB |
| SMILES | OC(=O)C1CCCNH+ 1CP(O)(=O)O- |
| InChI | InChI=1S/C6H12NO5P/c8-6(9)5-2-1-3-7(5)4-13(10,11)12/h5H,1-4H2,(H,8,9)(H2,10,11,12) |
| Molecular Formula | C6 H12 N1 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VANBOB&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* |