Table 5. Relative Energies ΔE at 0 K [kcal mol–1], Relative Enthalpies ΔH at 298.15 K [kcal mol–1], and Relative Free Energies ΔG at 298.15 K [kcal mol–1] of the Species Involved in the Reactions between GeH3 and NF3.
| CCSD(T,full)/6-311++G(2d,2p)a |
CCSD(T,full)/6-311++G(d,p)b |
G3B3c |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| species | ΔE | ΔH | ΔG | ΔE | ΔH | ΔG | ΔE | ΔH | ΔG |
| GeH3 + NF3 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| TS_1 | 14.7 | 14.8 | 24.1 | 18.8 | 18.7 | 29.4 | 14.7 | 14.8 | 24.1 |
| TS_2 | 7.1 | 7.1 | 14.3 | 11.1 | 11.0 | 21.1 | 7.2 | 7.1 | 21.8 |
| 1 | 0.0 | 0.2 | 8.5 | –6.2 | –6.3 | 3.7 | –0.8 | –0.1 | 5.4 |
| 2 | –72.0 | –72.0 | –64.8 | –71.7 | –70.9 | –63.8 | –69.7 | –69.1 | –62.7 |
| GeH3NF2 + F | 1.8 | 2.0 | 15.7 | 1.8 | 1.4 | 15.0 | 6.4 | 6.7 | 9.3 |
| GeH3F + NF2 | –70.8 | –70.8 | –71.0 | –69.9 | –69.7 | –69.2 | –67.8 | –67.9 | –68.1 |
a
At the CASSCF/6-31G(d) optimized geometries.
b
At the MP2(full)/6-311G(d,p) optimized geometries.
c
At the B3LYP/6-311G(d,p) optimized geometries.