Published April 29, 2026
| Version v1.0
Dataset
Open
XOJMIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of XOJMIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg800218u (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.455 |
| E(S2) SA-CASSCF / eV | 5.28 |
| E(T1) SA-CASSCF / eV | 3.546 |
| E(T2) SA-CASSCF / eV | 3.769 |
| f(S1) SA-CASSCF | 2e-09 |
| f(S2) SA-CASSCF | 1.021996374 |
| E(S1) SC-NEVPT2 / eV | 3.622 |
| E(S2) SC-NEVPT2 / eV | 3.835 |
| E(T1) SC-NEVPT2 / eV | 3.332 |
| E(T2) SC-NEVPT2 / eV | 3.436 |
| f(S1) SC-NEVPT2 | 2e-09 |
| f(S2) SC-NEVPT2 | 0.742268125 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XOJMIT |
| SMILES | O=N(=O)c1ccc(NN=CC2=CC=CN2)cc1 |
| InChI | InChI=1S/C11H10N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-8,12,14H |
| Molecular Formula | C11 H10 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XOJMIT&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* |