Published April 29, 2026
| Version v1.0
Dataset
Open
UJIGIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UJIGIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-010-9814-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.585 |
| E(S2) SA-CASSCF / eV | 4.96 |
| E(T1) SA-CASSCF / eV | 4.033 |
| E(T2) SA-CASSCF / eV | 4.205 |
| f(S1) SA-CASSCF | 8.7e-08 |
| f(S2) SA-CASSCF | 1.099725179 |
| E(S1) SC-NEVPT2 / eV | 3.577 |
| E(S2) SC-NEVPT2 / eV | 4.102 |
| E(T1) SC-NEVPT2 / eV | 3.283 |
| E(T2) SC-NEVPT2 / eV | 3.493 |
| f(S1) SC-NEVPT2 | 6.8e-08 |
| f(S2) SC-NEVPT2 | 0.90941899 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UJIGIE |
| SMILES | CC(=O)Nc1ccc(cc1)C=NNc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C15H14N4O3/c1-11(20)17-13-4-2-12(3-5-13)10-16-18-14-6-8-15(9-7-14)19(21)22/h2-10,18H,1H3,(H,17,20) |
| Molecular Formula | C15 H14 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UJIGIE&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* |