Published April 29, 2026
| Version v1.0
Dataset
Open
WIRZEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIRZEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270196003125 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.503 |
| E(S2) SA-CASSCF / eV | 4.764 |
| E(T1) SA-CASSCF / eV | 2.636 |
| E(T2) SA-CASSCF / eV | 3.524 |
| f(S1) SA-CASSCF | 0.015654233 |
| f(S2) SA-CASSCF | 1.13314934 |
| E(S1) SC-NEVPT2 / eV | 2.612 |
| E(S2) SC-NEVPT2 / eV | 2.954 |
| E(T1) SC-NEVPT2 / eV | 2.242 |
| E(T2) SC-NEVPT2 / eV | 2.659 |
| f(S1) SC-NEVPT2 | 0.010268222 |
| f(S2) SC-NEVPT2 | 0.621157256 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIRZEC |
| SMILES | Nc1ccc(cc1)N=C1C=C(N)C(C=C1N)=Nc1ccc(N)cc1 |
| InChI | InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2 |
| Molecular Formula | C18 H18 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIRZEC&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* |