Published April 29, 2026
| Version v1.0
Dataset
Open
TIYREA
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIYREA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(16.4 MB)
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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 | 4.785 |
| E(S2) SA-CASSCF / eV | 5.334 |
| E(T1) SA-CASSCF / eV | 4.4 |
| E(T2) SA-CASSCF / eV | 4.897 |
| f(S1) SA-CASSCF | 0.174037902 |
| f(S2) SA-CASSCF | 0.462360428 |
| E(S1) SC-NEVPT2 / eV | 4.927 |
| E(S2) SC-NEVPT2 / eV | 5.132 |
| E(T1) SC-NEVPT2 / eV | 4.561 |
| E(T2) SC-NEVPT2 / eV | 5.065 |
| f(S1) SC-NEVPT2 | 0.179210408 |
| f(S2) SC-NEVPT2 | 0.444807461 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIYREA |
| SMILES | CC(C)N1C=CN+ (=C1CC(=O)O- )C |
| InChI | InChI=1S/C9H14N2O2/c1-7(2)11-5-4-10(3)8(11)6-9(12)13/h4-5,7H,6H2,1-3H3 |
| Molecular Formula | C9 H14 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIYREA&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* |