Published April 29, 2026
| Version v1.0
Dataset
Open
ICAHEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICAHEA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200400343 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.888 |
| E(S2) SA-CASSCF / eV | 5.588 |
| E(T1) SA-CASSCF / eV | 4.622 |
| E(T2) SA-CASSCF / eV | 4.765 |
| f(S1) SA-CASSCF | 0.000461913 |
| f(S2) SA-CASSCF | 0.148498257 |
| E(S1) SC-NEVPT2 / eV | 4.934 |
| E(S2) SC-NEVPT2 / eV | 5.343 |
| E(T1) SC-NEVPT2 / eV | 4.724 |
| E(T2) SC-NEVPT2 / eV | 4.869 |
| f(S1) SC-NEVPT2 | 0.000466316 |
| f(S2) SC-NEVPT2 | 0.141979296 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICAHEA |
| SMILES | FC(F)(F)CN(CC(F)(F)F)P(=S)(S- )n+ 1ccccc1 |
| InChI | InChI=1S/C9H9F6N2PS2/c10-8(11,12)6-17(7-9(13,14)15)18(19,20)16-4-2-1-3-5-16/h1-5H,6-7H2 |
| Molecular Formula | C9 H9 F6 N2 P1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICAHEA&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* |