Published April 29, 2026
| Version v1.0
Dataset
Open
ZUSXIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZUSXIW. Full dataset available here: BenchmarkSet1500.csv.
Files
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(138.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.5b02009 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.052 |
| E(S2) SA-CASSCF / eV | 5.525 |
| E(T1) SA-CASSCF / eV | 2.608 |
| E(T2) SA-CASSCF / eV | 3.257 |
| f(S1) SA-CASSCF | 1.51e-05 |
| f(S2) SA-CASSCF | 7.9e-05 |
| E(S1) SC-NEVPT2 / eV | 3.631 |
| E(S2) SC-NEVPT2 / eV | 5.352 |
| E(T1) SC-NEVPT2 / eV | 2.674 |
| E(T2) SC-NEVPT2 / eV | 3.144 |
| f(S1) SC-NEVPT2 | 1.35e-05 |
| f(S2) SC-NEVPT2 | 7.66e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZUSXIW |
| SMILES | FC(F)(F)c1ccc(cc1)c1c2ccccc2c2c3ccccc3c3c4ccccc4c(c4ccc(cc4)C(F)(F)F)c4ccc1c2c34 |
| InChI | InChI=1S/C42H22F6/c43-41(44,45)25-17-13-23(14-18-25)35-27-7-1-3-9-29(27)37-31-11-5-6-12-32(31)38-30-10-4-2-8-28(30)36(34-22-21-33(35)39(37)40(34)38)24-15-19-26(20-16-24)42(46,47)48/h1-22H |
| Molecular Formula | C42 H22 F6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZUSXIW&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* |