Table 3.
Molecule | 1/h | Δ Grfa | σ (×10−3) | Δ Grfb | σ (×10−3) | Δ Grfc | σ (×10−3) | Δ Grfd | σ (×10−3) |
---|---|---|---|---|---|---|---|---|---|
GC | 2 | −33.5242 | 206.773 | −35.0113 | 332.501 | −35.5759 | 426.927 | −39.7517 | 1015.210 |
4 | −33.8544 | 61.713 | −34.5456 | 80.032 | −34.1831 | 120.799 | −36.0042 | 189.163 | |
8 | −33.9572 | 15.708 | −34.2912 | 21.782 | −34.0283 | 29.250 | −34.9375 | 51.143 | |
16 | −33.9852 | 3.537 | −34.1493 | 5.815 | −34.0030 | 6.534 | −34.4608 | 13.057 |
ΔGrfa: Computed reaction field energies by charge-view method and WHA
ΔGrfb: Computed reaction field energies by charge-view method and NHA
ΔGrfc: Computed reaction field energies by field-view method and WHA
ΔGrfd: Computed reaction field energies by field-view method and NHA