Table 3.6
Equilibrium distance R
e (in a
0 ) and binding energy
ΔE(R e ) for selected configurations of C
2 H
4
–C 2 H
4 complex calculated at the CCSD(T) and
CCSD(T)-F12 levels of theory with the BSSE correction in aug-cc-pVTZ basis set [100]
Conf.
Sym.
v
A
h A
u
A
v
B
h B
u
B
R
e
ΔE(R e )
CCSD(T)/
aug-cc-pVTZ
ΔE(R e )
CCSD(T)-F12/
aug-cc-pVTZ
DE
CCSDðTÞ
CBS
ðR e
Þ
Helgaker
DE
CCSDðTÞ
CBS
ðR e
Þ
Martin
1
D
2h
0
0
0
0
0
0
9.83
−132.23
−140.07
−141.82
−141.10
2
D
2d
90
90
90
90
0
90
7.18
−480.91
−509.96
−517.24
−514.20
3
D
2h
0
0
90
90
90
90
8.50
−22.15
−28.40
−29.84
−30.19
4
D
2d
0
0
90
90
90
0
8.50
−19.76
−25.59
−27.69
−28.02
5
C
2v
0
0
90
0
90
0
8.69
−210.66
−221.92
−225.76
−224.31
6
C
2v
0
90
90
90
90
0
7.18
−345.19
−366.67
−374.85
−372.45
7
C
2v
0
0
90
0
90
90
8.69
−201.70
−212.49
−216.52
−215.03
8
D
2d
0
0
0
0
0
90
9.45
−219.75
−233.52
−236.54
−235.20
9
C
2v
90
0
90
0
0
0
8.31
−336.51
−356.19
−360.98
−359.04
10
C
2v
90
0
90
0
0
90
9.07
−147.94
−155.03
−156.82
−156.25
11
C
2v
90
0
90
90
0
0
7.37
−361.99
−380.75
−388.02
−386.04
12
D
2h
90
90
90
90
0
0
8.31
−140.43
−146.65
−149.49
−148.93
The binding energies in the CBS limit calculated at the CCSD(T) level
DE
CCSDðTÞ
CBS
ðR e
Þ
using extrapolation schemes of Helgaker and Martin, are presented in
the last two columns. All angles are in degrees, the energies are in cm
−1
42
3 Interaction-induced Dipole Moment