Published April 29, 2026
| Version v1.0
Dataset
Open
JOFTON
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOFTON. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p29910002003 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.349 |
| E(S2) SA-CASSCF / eV | 4.533 |
| E(T1) SA-CASSCF / eV | 2.282 |
| E(T2) SA-CASSCF / eV | 4.05 |
| f(S1) SA-CASSCF | 0.027064461 |
| f(S2) SA-CASSCF | 1.151529421 |
| E(S1) SC-NEVPT2 / eV | 3.19 |
| E(S2) SC-NEVPT2 / eV | 4.575 |
| E(T1) SC-NEVPT2 / eV | 2.235 |
| E(T2) SC-NEVPT2 / eV | 4.148 |
| f(S1) SC-NEVPT2 | 0.028469323 |
| f(S2) SC-NEVPT2 | 0.810282137 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOFTON |
| SMILES | CN(C)C=CC=CC=C1C(=O)OC(C)(C)OC1=O |
| InChI | InChI=1S/C13H17NO4/c1-13(2)17-11(15)10(12(16)18-13)8-6-5-7-9-14(3)4/h5-9H,1-4H3 |
| Molecular Formula | C13 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOFTON&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* |