TABLE II.
Atom | Vacuum | QM | QEq | FQ | PCM | QM/PCM | QEq/PCM | FQ/PCM |
---|---|---|---|---|---|---|---|---|
| ||||||||
C2 | 25.82 | 0.07 | −0.14 | −0.20 | −2.24 | −1.04 | −1.79 | −1.85 |
C3 | 55.94 | −3.21 | −1.83 | −2.14 | −4.45 | −7.40 | −5.68 | −6.44 |
N1 | −212.27 | 36.85 | 25.76 | 29.49 | 28.98 | 60.00 | 47.11 | 54.89 |
H-C3 | 22.16 | 0.01 | 0.00 | 0.01 | −0.03 | 0.04 | 0.01 | 0.03 |
H-C2 | 24.40 | −0.26 | −0.17 | −0.20 | −0.50 | −0.71 | −0.59 | −0.66 |
| ||||||||
RMS | 10.53 | 15.52 | 13.85 | 13.94 | - | 5.82 | 2.35 | |
MAX | 23.14 | 34.24 | 30.51 | 31.01 | - | 12.89 | 5.11 |