Published April 29, 2026
| Version v1.0
Dataset
Open
GUTYUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUTYUR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5CE00846H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.378 |
| E(S2) SA-CASSCF / eV | 5.589 |
| E(T1) SA-CASSCF / eV | 3.396 |
| E(T2) SA-CASSCF / eV | 4.055 |
| f(S1) SA-CASSCF | 0.504139665 |
| f(S2) SA-CASSCF | 0.770027282 |
| E(S1) SC-NEVPT2 / eV | 3.969 |
| E(S2) SC-NEVPT2 / eV | 4.269 |
| E(T1) SC-NEVPT2 / eV | 3.078 |
| E(T2) SC-NEVPT2 / eV | 4.076 |
| f(S1) SC-NEVPT2 | 0.400173739 |
| f(S2) SC-NEVPT2 | 0.546892671 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUTYUR |
| SMILES | O=N(=O)c1cccc(C=NN=C2NN=Cc3ccccc23)c1 |
| InChI | InChI=1S/C15H11N5O2/c21-20(22)13-6-3-4-11(8-13)9-16-18-15-14-7-2-1-5-12(14)10-17-19-15/h1-10H,(H,18,19) |
| Molecular Formula | C15 H11 N5 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUTYUR&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* |