Published April 29, 2026
| Version v1.0
Dataset
Open
RAXJOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAXJOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-16-13611 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.014 |
| E(S2) SA-CASSCF / eV | 6.288 |
| E(T1) SA-CASSCF / eV | 3.724 |
| E(T2) SA-CASSCF / eV | 3.883 |
| f(S1) SA-CASSCF | 2.29e-05 |
| f(S2) SA-CASSCF | 0.58954704 |
| E(S1) SC-NEVPT2 / eV | 4.395 |
| E(S2) SC-NEVPT2 / eV | 5.248 |
| E(T1) SC-NEVPT2 / eV | 4.142 |
| E(T2) SC-NEVPT2 / eV | 4.305 |
| f(S1) SC-NEVPT2 | 2.5e-05 |
| f(S2) SC-NEVPT2 | 0.492012607 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAXJOS |
| SMILES | NNC(=S)NN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C9H8N4O2S/c10-11-9(16)12-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H,10H2,(H2,11,12,16) |
| Molecular Formula | C9 H8 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAXJOS&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* |