Published April 29, 2026
| Version v1.0
Dataset
Open
FEFNUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEFNUC. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 5.979 |
| E(S2) SA-CASSCF / eV | 7.055 |
| E(T1) SA-CASSCF / eV | 4.599 |
| E(T2) SA-CASSCF / eV | 4.758 |
| f(S1) SA-CASSCF | 0.005379527 |
| f(S2) SA-CASSCF | 0.019456712 |
| E(S1) SC-NEVPT2 / eV | 4.703 |
| E(S2) SC-NEVPT2 / eV | 4.897 |
| E(T1) SC-NEVPT2 / eV | 4.292 |
| E(T2) SC-NEVPT2 / eV | 4.449 |
| f(S1) SC-NEVPT2 | 0.004232012 |
| f(S2) SC-NEVPT2 | 0.013505355 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEFNUC |
| SMILES | CCSB- (SCC)(SCC)C1=N+ (C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C |
| InChI | InChI=1S/C27H39BN2S3/c1-10-31-28(32-11-2,33-12-3)27-29(25-21(6)15-19(4)16-22(25)7)13-14-30(27)26-23(8)17-20(5)18-24(26)9/h13-18H,10-12H2,1-9H3 |
| Molecular Formula | C27 H39 B1 N2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEFNUC&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* |