Published April 29, 2026
| Version v1.0
Dataset
Open
FUXVIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUXVIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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(92.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201000018 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.831 |
| E(S2) SA-CASSCF / eV | 4.961 |
| E(T1) SA-CASSCF / eV | 2.649 |
| E(T2) SA-CASSCF / eV | 3.362 |
| f(S1) SA-CASSCF | 1.862139653 |
| f(S2) SA-CASSCF | 0.029126945 |
| E(S1) SC-NEVPT2 / eV | 3.507 |
| E(S2) SC-NEVPT2 / eV | 4.134 |
| E(T1) SC-NEVPT2 / eV | 2.237 |
| E(T2) SC-NEVPT2 / eV | 2.944 |
| f(S1) SC-NEVPT2 | 1.351779217 |
| f(S2) SC-NEVPT2 | 0.024271054 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUXVIE |
| SMILES | CC(C)(C)C(=CC=CC#CC#CC=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C28H42/c1-25(2,3)23(26(4,5)6)21-19-17-15-13-14-16-18-20-22-24(27(7,8)9)28(10,11)12/h17-22H,1-12H3 |
| Molecular Formula | C28 H42 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUXVIE&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* |