Published April 29, 2026
| Version v1.0
Dataset
Open
NERYOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NERYOZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806048112 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.24 |
| E(S2) SA-CASSCF / eV | 6.014 |
| E(T1) SA-CASSCF / eV | 3.425 |
| E(T2) SA-CASSCF / eV | 4.006 |
| f(S1) SA-CASSCF | 0.062205448 |
| f(S2) SA-CASSCF | 0.487015042 |
| E(S1) SC-NEVPT2 / eV | 4.164 |
| E(S2) SC-NEVPT2 / eV | 4.302 |
| E(T1) SC-NEVPT2 / eV | 3.525 |
| E(T2) SC-NEVPT2 / eV | 3.813 |
| f(S1) SC-NEVPT2 | 0.061094494 |
| f(S2) SC-NEVPT2 | 0.348364338 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NERYOZ |
| SMILES | O=N(=O)c1ccc(NN=C(c2ccccc2)c2ccccc2)c(c1)N(=O)=O |
| InChI | InChI=1S/C19H14N4O4/c24-22(25)16-11-12-17(18(13-16)23(26)27)20-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,20H |
| Molecular Formula | C19 H14 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NERYOZ&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* |