Published April 29, 2026
| Version v1.0
Dataset
Open
EGIGAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of EGIGAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja026107z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.821 |
| E(S2) SA-CASSCF / eV | 3.43 |
| E(T1) SA-CASSCF / eV | 2.757 |
| E(T2) SA-CASSCF / eV | 3.373 |
| f(S1) SA-CASSCF | 0.026009147 |
| f(S2) SA-CASSCF | 0.010892925 |
| E(S1) SC-NEVPT2 / eV | 4.18 |
| E(S2) SC-NEVPT2 / eV | 4.82 |
| E(T1) SC-NEVPT2 / eV | 4.136 |
| E(T2) SC-NEVPT2 / eV | 4.78 |
| f(S1) SC-NEVPT2 | 0.038538521 |
| f(S2) SC-NEVPT2 | 0.015308238 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EGIGAC |
| SMILES | CC1(C)Se P21(OC(c1ccccc21)(C(F)(F)F)C(F)(F)F)c1ccccc1 |
| InChI | InChI=1S/C18H15F6OPSe/c1-15(2)26(27-15,12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(25-26,17(19,20)21)18(22,23)24/h3-11H,1-2H3 |
| Molecular Formula | C18 H15 F6 O1 P1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EGIGAC&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* |