Published April 29, 2026
| Version v1.0
Dataset
Open
DINFEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of DINFEN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2013.03.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.057 |
| E(S2) SA-CASSCF / eV | 5.101 |
| E(T1) SA-CASSCF / eV | 3.37 |
| E(T2) SA-CASSCF / eV | 3.832 |
| f(S1) SA-CASSCF | 0.934730778 |
| f(S2) SA-CASSCF | 0.004257098 |
| E(S1) SC-NEVPT2 / eV | 3.124 |
| E(S2) SC-NEVPT2 / eV | 3.181 |
| E(T1) SC-NEVPT2 / eV | 2.213 |
| E(T2) SC-NEVPT2 / eV | 3.171 |
| f(S1) SC-NEVPT2 | 0.577399284 |
| f(S2) SC-NEVPT2 | 0.002654854 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DINFEN |
| SMILES | Cc1cc2cc3cc(C)c(cc3nc2cc1N=Cc1ccccc1O)N=Cc1ccccc1O |
| InChI | InChI=1S/C29H23N3O2/c1-18-11-22-13-23-12-19(2)25(31-17-21-8-4-6-10-29(21)34)15-27(23)32-26(22)14-24(18)30-16-20-7-3-5-9-28(20)33/h3-17,33-34H,1-2H3 |
| Molecular Formula | C29 H23 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DINFEN&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* |