Published April 29, 2026
| Version v1.0
Dataset
Open
VABMOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of VABMOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6CC00237D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.804 |
| E(S2) SA-CASSCF / eV | 5.177 |
| E(T1) SA-CASSCF / eV | 2.64 |
| E(T2) SA-CASSCF / eV | 4.407 |
| f(S1) SA-CASSCF | 1.232274768 |
| f(S2) SA-CASSCF | 0.164878127 |
| E(S1) SC-NEVPT2 / eV | 2.971 |
| E(S2) SC-NEVPT2 / eV | 4.206 |
| E(T1) SC-NEVPT2 / eV | 2.255 |
| E(T2) SC-NEVPT2 / eV | 3.942 |
| f(S1) SC-NEVPT2 | 0.762125806 |
| f(S2) SC-NEVPT2 | 0.133955977 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VABMOD |
| SMILES | COc1ccc2c(OC3=CC(=O)C=CC3=C2c2ccccc2)c1 |
| InChI | InChI=1S/C20H14O3/c1-22-15-8-10-17-19(12-15)23-18-11-14(21)7-9-16(18)20(17)13-5-3-2-4-6-13/h2-12H,1H3 |
| Molecular Formula | C20 H14 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VABMOD&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* |