Published April 29, 2026
| Version v1.0
Dataset
Open
OSIRUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OSIRUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(35.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201001030 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.969 |
| E(S2) SA-CASSCF / eV | 5.142 |
| E(T1) SA-CASSCF / eV | 3.441 |
| E(T2) SA-CASSCF / eV | 3.861 |
| f(S1) SA-CASSCF | 1.68e-05 |
| f(S2) SA-CASSCF | 0.401992422 |
| E(S1) SC-NEVPT2 / eV | 3.638 |
| E(S2) SC-NEVPT2 / eV | 3.785 |
| E(T1) SC-NEVPT2 / eV | 3.158 |
| E(T2) SC-NEVPT2 / eV | 3.592 |
| f(S1) SC-NEVPT2 | 1.54e-05 |
| f(S2) SC-NEVPT2 | 0.295917353 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OSIRUE |
| SMILES | CNC(=S)NN=C(C)c1cccc(n1)C(C)=NNC(N)=O |
| InChI | InChI=1S/C12H17N7OS/c1-7(16-18-11(13)20)9-5-4-6-10(15-9)8(2)17-19-12(21)14-3/h4-6H,1-3H3,(H3,13,18,20)(H2,14,19,21) |
| Molecular Formula | C12 H17 N7 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OSIRUE&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* |