Published April 29, 2026
| Version v1.0
Dataset
Open
FULGUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FULGUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(90.7 MB)
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md5:7501976ef5165fc7e875664d72d8c7b2
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5CC01806D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.399 |
| E(S2) SA-CASSCF / eV | 5.956 |
| E(T1) SA-CASSCF / eV | 4.31 |
| E(T2) SA-CASSCF / eV | 4.32 |
| f(S1) SA-CASSCF | 0.018484459 |
| f(S2) SA-CASSCF | 0.169985202 |
| E(S1) SC-NEVPT2 / eV | 3.451 |
| E(S2) SC-NEVPT2 / eV | 3.978 |
| E(T1) SC-NEVPT2 / eV | 3.526 |
| E(T2) SC-NEVPT2 / eV | 3.91 |
| f(S1) SC-NEVPT2 | 0.014501437 |
| f(S2) SC-NEVPT2 | 0.113524191 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FULGUQ |
| SMILES | CC1=C(SC(=C1B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C25H21BF10S/c1-8-9(23(25(5,6)7)37-22(8)24(2,3)4)26(10-12(27)16(31)20(35)17(32)13(10)28)11-14(29)18(33)21(36)19(34)15(11)30/h1-7H3 |
| Molecular Formula | C25 H21 B1 F10 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FULGUQ&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* |