Table 5. EDA–IQA Results of LiCF3, LiCHF2, LiCH2F, and LiCH3 at the BP86-D3(BJ)/def2-TZVPP Level of Theory.
| LiCF3 | LiCHF2(forced) | LiCH2F (forced) | LiCH3 | |
|---|---|---|---|---|
| ΔEint | –154.3 | –158.7 | –171.3 | –179.2 |
| Δεint,Li | –23.2 | –20.8 | –26.1 | –28.7 |
| Δεint,CR3 | 10.1 | 9.2 | 5.6 | 4.8 |
| Δεint,Li–CR3 | –141 | –147.2 | –150.8 | –155.3 |
| Δεint,Li–C | 124.8 | 10.9 | –39.9 | –107.5 |
| Δεint,Li–F | –88.6 | –76.0 | –85.0 | |
| Δεint,Li–H | –6.1 | –12.9 | –15.9 | |
| ΔEPauli | 35.2 | 36.6 | 46.4 | 51.4 |
| ΔεPauli,Li | 45.6 | 48.3 | 62.2 | 68.2 |
| ΔεPauli,CR3 | 7.2 | 5.5 | 2.2 | 0.2 |
| ΔεPauli,Li–CR3 | –17.6 | –17.2 | –18.0 | –17.0 |
| ΔεPauli,Li–C | –66.4 | –45.5 | –43.8 | –30.4 |
| ΔεPauli,Li–F | 16.3 | 13.3 | 18.4 | |
| ΔεPauli,Li–H | 1.8 | 3.7 | 4.5 | |
| ΔEelec | –170.1 | –174.6 | –195.0 | –206.5 |
| Δεelec,Li | –68.2 | –67.7 | –83.7 | –90.9 |
| Δεelec,CR3 | 1.4 | 1.4 | 1.5 | 1.6 |
| Δεelec,Li–CR3 | –103.2 | –108.4 | –112.8 | –117.1 |
| Δεelec,Li–C | 244.0 | 108.9 | 58.0 | –21.7 |
| Δεelec,Li–F | –115.8 | –98.8 | –114.0 | |
| Δεelec,Li–H | –19.8 | –28.4 | –31.8 | |
| ΔEorb | –19.3 | –20.7 | –22.7 | –24.1 |
| Δεorb,Li | –0.6 | –1.4 | –4.6 | –6.0 |
| Δεorb,CR3 | 1.5 | 2.3 | 1.9 | 3.0 |
| Δεorb,Li–CR3 | –20.2 | –21.6 | –20 | –21.2 |
| Δεorb,Li–C | –52.8 | –52.5 | –54.1 | –55.4 |
| Δεorb,Li–F | 10.9 | 9.5 | 10.6 | |
| Δεorb,Li–H | 11.9 | 11.8 | 11.4 | |
| ΔEdisp | –1.0 | –1.0 | –1.0 | –1.0 |
| ΔEprep | 3.9 | 1.6 | 1.4 | 0.3 |
| d(Li–C) | 1.999 | 1.999 | 1.999 | 1.977 |