Published April 29, 2026
| Version v1.0
Dataset
Open
EDIGAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of EDIGAC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2017.03.052 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.974 |
| E(S2) SA-CASSCF / eV | 4.314 |
| E(T1) SA-CASSCF / eV | 1.699 |
| E(T2) SA-CASSCF / eV | 3.805 |
| f(S1) SA-CASSCF | 0.000168455 |
| f(S2) SA-CASSCF | 1.170101367 |
| E(S1) SC-NEVPT2 / eV | 1.825 |
| E(S2) SC-NEVPT2 / eV | 2.83 |
| E(T1) SC-NEVPT2 / eV | 1.737 |
| E(T2) SC-NEVPT2 / eV | 2.832 |
| f(S1) SC-NEVPT2 | 0.000119957 |
| f(S2) SC-NEVPT2 | 0.49495636 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EDIGAC |
| SMILES | CC1=CC(=C2N1B- (F)(F)N+ 1=C(C)C=C(C)C1=C2C1=C(N=C2C=CC=CN12)c1ccccc1O)C |
| InChI | InChI=1S/C26H23BF2N4O/c1-15-13-17(3)32-24(15)22(25-16(2)14-18(4)33(25)27(32,28)29)26-23(19-9-5-6-10-20(19)34)30-21-11-7-8-12-31(21)26/h5-14,34H,1-4H3 |
| Molecular Formula | C26 H23 B1 F2 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EDIGAC&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* |