Published April 29, 2026
| Version v1.0
Dataset
Open
DIXNEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIXNEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cjoc.200790095 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.147 |
| E(S2) SA-CASSCF / eV | 5.958 |
| E(T1) SA-CASSCF / eV | 2.99 |
| E(T2) SA-CASSCF / eV | 3.242 |
| f(S1) SA-CASSCF | 8.78e-06 |
| f(S2) SA-CASSCF | 0.725073892 |
| E(S1) SC-NEVPT2 / eV | 3.233 |
| E(S2) SC-NEVPT2 / eV | 4.663 |
| E(T1) SC-NEVPT2 / eV | 3.12 |
| E(T2) SC-NEVPT2 / eV | 3.404 |
| f(S1) SC-NEVPT2 | 9.02e-06 |
| f(S2) SC-NEVPT2 | 0.567496481 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIXNEE |
| SMILES | COC(=O)NC(=S)Nc1ncccn1 |
| InChI | InChI=1S/C7H8N4O2S/c1-13-7(12)11-6(14)10-5-8-3-2-4-9-5/h2-4H,1H3,(H2,8,9,10,11,12,14) |
| Molecular Formula | C7 H8 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIXNEE&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* |