Published April 29, 2026
| Version v1.0
Dataset
Open
TIYRAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIYRAW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja405114e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.147 |
| E(S2) SA-CASSCF / eV | 5.825 |
| E(T1) SA-CASSCF / eV | 4.479 |
| E(T2) SA-CASSCF / eV | 4.924 |
| f(S1) SA-CASSCF | 0.424295549 |
| f(S2) SA-CASSCF | 0.123267965 |
| E(S1) SC-NEVPT2 / eV | 4.853 |
| E(S2) SC-NEVPT2 / eV | 4.975 |
| E(T1) SC-NEVPT2 / eV | 4.314 |
| E(T2) SC-NEVPT2 / eV | 4.98 |
| f(S1) SC-NEVPT2 | 0.400062825 |
| f(S2) SC-NEVPT2 | 0.105287405 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIYRAW |
| SMILES | CC(C)N1C=CN+ (=C1CC(=O)O- )C(C)C |
| InChI | InChI=1S/C11H18N2O2/c1-8(2)12-5-6-13(9(3)4)10(12)7-11(14)15/h5-6,8-9H,7H2,1-4H3 |
| Molecular Formula | C11 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIYRAW&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* |