Published April 29, 2026
| Version v1.0
Dataset
Open
SINTIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of SINTIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo401972a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.641 |
| E(S2) SA-CASSCF / eV | 5.5 |
| E(T1) SA-CASSCF / eV | 4.339 |
| E(T2) SA-CASSCF / eV | 4.652 |
| f(S1) SA-CASSCF | 0.005787155 |
| f(S2) SA-CASSCF | 0.023057838 |
| E(S1) SC-NEVPT2 / eV | 3.889 |
| E(S2) SC-NEVPT2 / eV | 4.068 |
| E(T1) SC-NEVPT2 / eV | 3.883 |
| E(T2) SC-NEVPT2 / eV | 4.157 |
| f(S1) SC-NEVPT2 | 0.004849726 |
| f(S2) SC-NEVPT2 | 0.017053745 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SINTIU |
| SMILES | CC(C)(C)OC(=O)NC1CCP(=CC1=O)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H26NO3P/c1-22(2,3)26-21(25)23-19-14-15-27(16-20(19)24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,23,25) |
| Molecular Formula | C22 H26 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SINTIU&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* |