Published April 29, 2026
| Version v1.0
Dataset
Open
FOGLUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOGLUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(119.4 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.342 |
| E(S2) SA-CASSCF / eV | 6.507 |
| E(T1) SA-CASSCF / eV | 3.871 |
| E(T2) SA-CASSCF / eV | 4.246 |
| f(S1) SA-CASSCF | 2.746906266 |
| f(S2) SA-CASSCF | 0.101789854 |
| E(S1) SC-NEVPT2 / eV | 3.683 |
| E(S2) SC-NEVPT2 / eV | 4.509 |
| E(T1) SC-NEVPT2 / eV | 3.315 |
| E(T2) SC-NEVPT2 / eV | 3.552 |
| f(S1) SC-NEVPT2 | 1.893844664 |
| f(S2) SC-NEVPT2 | 0.0705363 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOGLUJ |
| SMILES | COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c1ccc(cc1)c1ncc(cn1)c1ncc(cn1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C31H24N6O6/c1-17-25(30(38)42-3)27(26(18(2)36-17)31(39)43-4)20-5-7-21(8-6-20)28-34-15-23(16-35-28)29-32-13-22(14-33-29)19-9-11-24(12-10-19)37(40)41/h5-16H,1-4H3 |
| Molecular Formula | C31 H24 N6 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOGLUJ&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* |