Published April 29, 2026
| Version v1.0
Dataset
Open
MUYFOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUYFOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs-2014-9030 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.093 |
| E(S2) SA-CASSCF / eV | 6.53 |
| E(T1) SA-CASSCF / eV | 4.648 |
| E(T2) SA-CASSCF / eV | 4.812 |
| f(S1) SA-CASSCF | 0.004350617 |
| f(S2) SA-CASSCF | 0.703173438 |
| E(S1) SC-NEVPT2 / eV | 4.061 |
| E(S2) SC-NEVPT2 / eV | 4.34 |
| E(T1) SC-NEVPT2 / eV | 4.529 |
| E(T2) SC-NEVPT2 / eV | 4.554 |
| f(S1) SC-NEVPT2 | 0.002900047 |
| f(S2) SC-NEVPT2 | 0.467365357 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUYFOD |
| SMILES | N1c2ccccc2NC1(c1ccccn1)c1ccccn1 |
| InChI | InChI=1S/C17H14N4/c1-2-8-14-13(7-1)20-17(21-14,15-9-3-5-11-18-15)16-10-4-6-12-19-16/h1-12,20-21H |
| Molecular Formula | C17 H14 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUYFOD&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* |