Published April 29, 2026
| Version v1.0
Dataset
Open
VALLIE01
Description
Excited state energies, ORCA output file and optimised ground state geometry of VALLIE01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(121.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol034440h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.545 |
| E(S2) SA-CASSCF / eV | 5.792 |
| E(T1) SA-CASSCF / eV | 3.282 |
| E(T2) SA-CASSCF / eV | 3.667 |
| f(S1) SA-CASSCF | 0.185461737 |
| f(S2) SA-CASSCF | 0.015199218 |
| E(S1) SC-NEVPT2 / eV | 4.075 |
| E(S2) SC-NEVPT2 / eV | 4.977 |
| E(T1) SC-NEVPT2 / eV | 3.441 |
| E(T2) SC-NEVPT2 / eV | 3.747 |
| f(S1) SC-NEVPT2 | 0.136304615 |
| f(S2) SC-NEVPT2 | 0.013061866 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VALLIE01 |
| SMILES | CCC(C)C=Cc1ccc(cc1)C1=CC(=C(C)S1)C1=C(C2=C(C)SC(=C2)c2ccccc2)C(F)(F)C(F)(F)C1(F)F |
| InChI | InChI=1S/C33H28F6S2/c1-5-19(2)11-12-22-13-15-24(16-14-22)28-18-26(21(4)41-28)30-29(31(34,35)33(38,39)32(30,36)37)25-17-27(40-20(25)3)23-9-7-6-8-10-23/h6-19H,5H2,1-4H3 |
| Molecular Formula | C33 H28 F6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VALLIE01&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* |