Published April 29, 2026
| Version v1.0
Dataset
Open
EDIGEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of EDIGEG. 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 | 3.695 |
| E(S2) SA-CASSCF / eV | 4.309 |
| E(T1) SA-CASSCF / eV | 1.7 |
| E(T2) SA-CASSCF / eV | 3.683 |
| f(S1) SA-CASSCF | 0.000186739 |
| f(S2) SA-CASSCF | 1.169345276 |
| E(S1) SC-NEVPT2 / eV | 1.82 |
| E(S2) SC-NEVPT2 / eV | 2.602 |
| E(T1) SC-NEVPT2 / eV | 1.738 |
| E(T2) SC-NEVPT2 / eV | 2.604 |
| f(S1) SC-NEVPT2 | 0.000131505 |
| f(S2) SC-NEVPT2 | 0.493911894 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EDIGEG |
| SMILES | COc1ccc(c(O)c1)C1=C(N2C=CC=CC2=N1)C1=C2N+ (=C(C)C=C2C)B- (F)(F)N2C(=CC(=C12)C)C |
| InChI | InChI=1S/C27H25BF2N4O2/c1-15-12-17(3)33-25(15)23(26-16(2)13-18(4)34(26)28(33,29)30)27-24(31-22-8-6-7-11-32(22)27)20-10-9-19(36-5)14-21(20)35/h6-14,35H,1-5H3 |
| Molecular Formula | C27 H25 B1 F2 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EDIGEG&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* |