Published April 29, 2026
| Version v1.0
Dataset
Open
BACVIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of BACVIK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(105.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/np970223b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.364 |
| E(S2) SA-CASSCF / eV | 5.411 |
| E(T1) SA-CASSCF / eV | 2.541 |
| E(T2) SA-CASSCF / eV | 3.712 |
| f(S1) SA-CASSCF | 0.778349069 |
| f(S2) SA-CASSCF | 0.411615589 |
| E(S1) SC-NEVPT2 / eV | 3.283 |
| E(S2) SC-NEVPT2 / eV | 4.611 |
| E(T1) SC-NEVPT2 / eV | 2.439 |
| E(T2) SC-NEVPT2 / eV | 3.62 |
| f(S1) SC-NEVPT2 | 0.585469532 |
| f(S2) SC-NEVPT2 | 0.350791937 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BACVIK |
| SMILES | CC(C)=CCC1=CC(=C(O)C=Cc2ccc(O)cc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O |
| InChI | InChI=1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3 |
| Molecular Formula | C30 H36 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BACVIK&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* |