Published April 29, 2026
| Version v1.0
Dataset
Open
FEFNOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEFNOW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7SC02238G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.294 |
| E(S2) SA-CASSCF / eV | 4.471 |
| E(T1) SA-CASSCF / eV | 4.169 |
| E(T2) SA-CASSCF / eV | 4.272 |
| f(S1) SA-CASSCF | 0.126344751 |
| f(S2) SA-CASSCF | 0.050431386 |
| E(S1) SC-NEVPT2 / eV | 4.045 |
| E(S2) SC-NEVPT2 / eV | 4.058 |
| E(T1) SC-NEVPT2 / eV | 3.913 |
| E(T2) SC-NEVPT2 / eV | 3.987 |
| f(S1) SC-NEVPT2 | 0.119016351 |
| f(S2) SC-NEVPT2 | 0.04576655 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEFNOW |
| SMILES | CCSB- (SCC)(SCC)C1=N+ (C)c2ccccc2N1C |
| InChI | InChI=1S/C15H25BN2S3/c1-6-19-16(20-7-2,21-8-3)15-17(4)13-11-9-10-12-14(13)18(15)5/h9-12H,6-8H2,1-5H3 |
| Molecular Formula | C15 H25 B1 N2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEFNOW&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* |