Published April 29, 2026
| Version v1.0
Dataset
Open
VIMMIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIMMIO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/07370650701471756 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.426 |
| E(S2) SA-CASSCF / eV | 5.732 |
| E(T1) SA-CASSCF / eV | 3.111 |
| E(T2) SA-CASSCF / eV | 3.431 |
| f(S1) SA-CASSCF | 1.747858584 |
| f(S2) SA-CASSCF | 0.026692302 |
| E(S1) SC-NEVPT2 / eV | 3.572 |
| E(S2) SC-NEVPT2 / eV | 4.226 |
| E(T1) SC-NEVPT2 / eV | 2.976 |
| E(T2) SC-NEVPT2 / eV | 3.039 |
| f(S1) SC-NEVPT2 | 1.150452983 |
| f(S2) SC-NEVPT2 | 0.019678133 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIMMIO |
| SMILES | COc1ccc(cc1)C=C1CC=CC(=Cc2ccc(OC)cc2)C1=O |
| InChI | InChI=1S/C22H20O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h3-4,6-15H,5H2,1-2H3 |
| Molecular Formula | C22 H20 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIMMIO&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* |