Published April 29, 2026
| Version v1.0
Dataset
Open
XOZGID
Description
Excited state energies, ORCA output file and optimised ground state geometry of XOZGID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809029092 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.114 |
| E(S2) SA-CASSCF / eV | 5.776 |
| E(T1) SA-CASSCF / eV | 2.438 |
| E(T2) SA-CASSCF / eV | 3.858 |
| f(S1) SA-CASSCF | 1.41e-06 |
| f(S2) SA-CASSCF | 2.316854561 |
| E(S1) SC-NEVPT2 / eV | 3.636 |
| E(S2) SC-NEVPT2 / eV | 4.773 |
| E(T1) SC-NEVPT2 / eV | 2.382 |
| E(T2) SC-NEVPT2 / eV | 3.772 |
| f(S1) SC-NEVPT2 | 1.32e-06 |
| f(S2) SC-NEVPT2 | 1.458399734 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XOZGID |
| SMILES | C(=CC=Cc1ccncc1)C=Cc1ccncc1 |
| InChI | InChI=1S/C16H14N2/c1(3-5-15-7-11-17-12-8-15)2-4-6-16-9-13-18-14-10-16/h1-14H |
| Molecular Formula | C16 H14 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XOZGID&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* |