30
2 Computational Methods
Table 2.15
Comparison of the CCSD(T)_ae/wCVQZ results with those of (2.31), (distances in pm, angles in degrees)
wCVQZ
Equation (2.31) d
Res.
wCVQZ
Equation (2.31) d
Res.
Azirine a
N1=C2
125.42
125.46
−0.04
N
1 C
2 H
139.062
139.071
−0.009
N1–C3
154.55
154.64
−0.09
C
3 C
2 H
151.577
151.546
0.031
C2–C3
144.76
144.79
−0.03
N
1 C
3 H
115.868
115.849
0.019
C2–H
107.76
107.75
0.01
C
2 C
3 H
120.419
120.412
0.007
C3–H
108.09
108.07
0.02
HC
3 H
116.594
116.621
−0.027
H
2 C
2 C
3 H
3
−80.606
−80.628
0.022
Azete a
N1–C2
128.82
128.90
−0.08
N
1 C
2 C
3
96.013
96.017
−0.004
C2–C3
154.19
154.17
0.02
C
2 C
3 C
4
84.559
84.584
−0.025
C3–C4
133.62
133.67
−0.05
C
3 C
2 H
2
136.633
136.638
−0.005
N1–C4
155.09
155.15
−0.06
C
2 C
3 H
3
138.596
138.572
0.024
C2–H2
108.31
108.30
0.01
H
4 C
4 C
3
139.106
139.111
−0.005
C3–H3
107.71
107.70
0.01
C4–H4
107.76
107.76
0.00
BF
2 OH b
B–F
syn
132.31
132.30
0.01
OBF
syn
122.24
122.28
−0.04
B–F
ant i
131.31
131.31
0.00
BOH
113.14
112.98
0.16
B–O
134.49
134.53
−0.04
OBF
anti
119.39
119.34
0.05
O–H
95.75
95.76
−0.01
FBF
118.37
118.38
−0.01
MAD c
0.02
0.019
a
Császár et al. (2015)
b
Vogt et al. (2015)
c
Median absolute deviation
d
r BO
e = r
e (CCSD(T)_ae/wCVTZ)
+ r
e (MP2_ae/wCVQZ)
− r
e (MP2_ae/wCVTZ)