Published April 29, 2026
| Version v1.0
Dataset
Open
RAFHUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAFHUD. Full dataset available here: BenchmarkSet1500.csv.
Files
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(72.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2011.05.025 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.555 |
| E(S2) SA-CASSCF / eV | 5.555 |
| E(T1) SA-CASSCF / eV | 2.467 |
| E(T2) SA-CASSCF / eV | 4.165 |
| f(S1) SA-CASSCF | 1.848547537 |
| f(S2) SA-CASSCF | 0.148562333 |
| E(S1) SC-NEVPT2 / eV | 2.393 |
| E(S2) SC-NEVPT2 / eV | 4.596 |
| E(T1) SC-NEVPT2 / eV | 2.151 |
| E(T2) SC-NEVPT2 / eV | 4.022 |
| f(S1) SC-NEVPT2 | 0.971221403 |
| f(S2) SC-NEVPT2 | 0.122920293 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAFHUD |
| SMILES | CN+ 1=C(C=CC=C2OB- (F)(F)OC3=C2C(=O)CC(C)(C)C3)C(C)(C)c2ccccc12 |
| InChI | InChI=1S/C23H26BF2NO3/c1-22(2)13-17(28)21-18(29-24(25,26)30-19(21)14-22)11-8-12-20-23(3,4)15-9-6-7-10-16(15)27(20)5/h6-12H,13-14H2,1-5H3 |
| Molecular Formula | C23 H26 B1 F2 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAFHUD&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* |