Published April 29, 2026
| Version v1.0
Dataset
Open
FIBWET
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIBWET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1139/v04-142 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.958 |
| E(S2) SA-CASSCF / eV | 5.495 |
| E(T1) SA-CASSCF / eV | 3.278 |
| E(T2) SA-CASSCF / eV | 3.835 |
| f(S1) SA-CASSCF | 2.19e-05 |
| f(S2) SA-CASSCF | 0.929498246 |
| E(S1) SC-NEVPT2 / eV | 4.131 |
| E(S2) SC-NEVPT2 / eV | 4.164 |
| E(T1) SC-NEVPT2 / eV | 3.118 |
| E(T2) SC-NEVPT2 / eV | 4.081 |
| f(S1) SC-NEVPT2 | 2.31e-05 |
| f(S2) SC-NEVPT2 | 0.698732371 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIBWET |
| SMILES | CCCN(CCC)c1ccc(cc1)C=NNC(N)=S |
| InChI | InChI=1S/C14H22N4S/c1-3-9-18(10-4-2)13-7-5-12(6-8-13)11-16-17-14(15)19/h5-8,11H,3-4,9-10H2,1-2H3,(H3,15,17,19) |
| Molecular Formula | C14 H22 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIBWET&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* |