Published April 29, 2026
| Version v1.0
Dataset
Open
FEFPEO
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEFPEO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7a169356038571fb1a4bddd02f831ecf
|
37.6 MB | Download |
|
md5:3a7ca4150b970e5da138b18b2620b6d1
|
2.0 kB | Download |
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 | 4.828 |
| E(S2) SA-CASSCF / eV | 6.489 |
| E(T1) SA-CASSCF / eV | 4.625 |
| E(T2) SA-CASSCF / eV | 4.767 |
| f(S1) SA-CASSCF | 0.086190097 |
| f(S2) SA-CASSCF | 0.466436062 |
| E(S1) SC-NEVPT2 / eV | 4.092 |
| E(S2) SC-NEVPT2 / eV | 4.572 |
| E(T1) SC-NEVPT2 / eV | 3.934 |
| E(T2) SC-NEVPT2 / eV | 4.022 |
| f(S1) SC-NEVPT2 | 0.073041654 |
| f(S2) SC-NEVPT2 | 0.328644486 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEFPEO |
| SMILES | CCSB- (SCC)(C#N)C1=N+ (C)c2ccccc2N1C |
| InChI | InChI=1S/C14H20BN3S2/c1-5-19-15(11-16,20-6-2)14-17(3)12-9-7-8-10-13(12)18(14)4/h7-10H,5-6H2,1-4H3 |
| Molecular Formula | C14 H20 B1 N3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEFPEO&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* |