Published April 29, 2026
| Version v1.0
Dataset
Open
FATREA
Description
Excited state energies, ORCA output file and optimised ground state geometry of FATREA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.4236/ijoc.2016.62016 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.91 |
| E(S2) SA-CASSCF / eV | 4.57 |
| E(T1) SA-CASSCF / eV | 2.464 |
| E(T2) SA-CASSCF / eV | 3.281 |
| f(S1) SA-CASSCF | 0.019683617 |
| f(S2) SA-CASSCF | 1.179402858 |
| E(S1) SC-NEVPT2 / eV | 2.618 |
| E(S2) SC-NEVPT2 / eV | 3.476 |
| E(T1) SC-NEVPT2 / eV | 2.443 |
| E(T2) SC-NEVPT2 / eV | 3.015 |
| f(S1) SC-NEVPT2 | 0.017500843 |
| f(S2) SC-NEVPT2 | 0.675568488 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FATREA |
| SMILES | CN(C)c1ccc(NC=C2C(=C(C#N)C(=C2C#N)c2ccccc2)C)cc1 |
| InChI | InChI=1S/C23H20N4/c1-16-20(13-24)23(17-7-5-4-6-8-17)21(14-25)22(16)15-26-18-9-11-19(12-10-18)27(2)3/h4-12,15,26H,1-3H3 |
| Molecular Formula | C23 H20 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FATREA&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* |