Published April 29, 2026
| Version v1.0
Dataset
Open
PEQCOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQCOF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201208809 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.994 |
| E(S2) SA-CASSCF / eV | 6.698 |
| E(T1) SA-CASSCF / eV | 4.426 |
| E(T2) SA-CASSCF / eV | 5.459 |
| f(S1) SA-CASSCF | 0.00771949 |
| f(S2) SA-CASSCF | 0.044277077 |
| E(S1) SC-NEVPT2 / eV | 4.295 |
| E(S2) SC-NEVPT2 / eV | 5.55 |
| E(T1) SC-NEVPT2 / eV | 4.399 |
| E(T2) SC-NEVPT2 / eV | 5.275 |
| f(S1) SC-NEVPT2 | 0.007147701 |
| f(S2) SC-NEVPT2 | 0.028391797 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQCOF |
| SMILES | FC(F)(F)S(=O)(=O)C- (Cc1ccc(cc1)NH+ 1CCCCC1)S(=O)(=O)C(F)(F)F |
| InChI | InChI=1S/C15H16F6NO4S2/c16-14(17,18)27(23,24)13(28(25,26)15(19,20)21)10-11-4-6-12(7-5-11)22-8-2-1-3-9-22/h4-7H,1-3,8-10H2/q-1/p+1 |
| Molecular Formula | C15 H17 F6 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQCOF&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* |