Published April 29, 2026
| Version v1.0
Dataset
Open
FONGOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of FONGOG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc13nw9y (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.103 |
| E(S2) SA-CASSCF / eV | 5.562 |
| E(T1) SA-CASSCF / eV | 4.287 |
| E(T2) SA-CASSCF / eV | 4.526 |
| f(S1) SA-CASSCF | 0.026382127 |
| f(S2) SA-CASSCF | 0.046418672 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 4.123 |
| E(T1) SC-NEVPT2 / eV | 3.501 |
| E(T2) SC-NEVPT2 / eV | 3.821 |
| f(S1) SC-NEVPT2 | 0.01775796 |
| f(S2) SC-NEVPT2 | 0.034413623 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FONGOG |
| SMILES | c1ccc(cc1)c1nc(nc(n1)c1ccccc1N1c2ccccc2c2ccccc12)c1ccccc1 |
| InChI | InChI=1S/C33H22N4/c1-3-13-23(14-4-1)31-34-32(24-15-5-2-6-16-24)36-33(35-31)27-19-9-12-22-30(27)37-28-20-10-7-17-25(28)26-18-8-11-21-29(26)37/h1-22H |
| Molecular Formula | C33 H22 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FONGOG&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* |