Published April 29, 2026
| Version v1.0
Dataset
Open
FEVGIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEVGIY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201201371 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.716 |
| E(S2) SA-CASSCF / eV | 5.103 |
| E(T1) SA-CASSCF / eV | 1.897 |
| E(T2) SA-CASSCF / eV | 3.422 |
| f(S1) SA-CASSCF | 0.26965092 |
| f(S2) SA-CASSCF | 1.221499288 |
| E(S1) SC-NEVPT2 / eV | 3.011 |
| E(S2) SC-NEVPT2 / eV | 3.574 |
| E(T1) SC-NEVPT2 / eV | 1.517 |
| E(T2) SC-NEVPT2 / eV | 3.493 |
| f(S1) SC-NEVPT2 | 0.204344511 |
| f(S2) SC-NEVPT2 | 0.720738588 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEVGIY |
| SMILES | N#CC(C#N)=C1C=CC(C=C1)=C(c1ccccc1)C(c1ccccc1)=C(C#N)C#N |
| InChI | InChI=1S/C26H14N4/c27-15-23(16-28)19-11-13-22(14-12-19)25(20-7-3-1-4-8-20)26(24(17-29)18-30)21-9-5-2-6-10-21/h1-14H |
| Molecular Formula | C26 H14 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEVGIY&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* |