and XCF dependence. For the 40 molecules displayed in Fig. 2, it has been found
that the variations when changing the XCF are weak (ca. Æ0.02 eV) [15], a
conclusion also reached in other studies on smaller systems [17, 66], indicating
that ΔE
ZPVE can, in general, be evaluated with any XCF. In addition, this term was
N
B
N
F F
II
III
O
O
MeO
NH 2
IV
V
N
N
O
O
N
N
N
VI
O
O
NHEt
NHEt
VII
I
N
O
O
VIII
N
IX
X
X I
O
O
NMe 2
Me 2 N
XII
N
H
NH 2
O
O
XIII
Me 2 N
N
N
N
Cl
Cl Th
S
Th
Ph
XIV
S
S
S
S
S
S
XV
XVI
N
N
N
XVII
N
O
N
NO 2
HN
Ph
XVIII
S
N
N
R
R
S
O
O
R (exp) =C 8 H 17
R (theo) =CH 3
O
MeHN
NHMe
XIX
XX
XXI
R (exp) =C 8 H 17
R (theo) =CH 3
R R
Th
Th
XXII
O
O
H 2 N
N
O
N
N
XXIII
XXIV
O
O
N
CF 3
XXV
N
B
N
N
F F
Ph
Ph
O
N
H 2 N
NH 2
XXVI
XXVII
OMe
MeO
2
N
N
O
O
O
O
R
R
R (exp) =C 4 H 9
R (theo) =CH 3
XXVIII
2
2
R (exp) =C 8 H 17
R (theo) =CH 3
XXIX
N
N
O
O
R
Br
S
CO 2 H
CN
R
XXX
O
Ph
N
H
H
N
O
F
F
O
XXXI
XXXII
Th 2
O
O
N
O
O
N
NMe 2
XXXIII
N
XXXIV
Ph
N
O
O
Et 2 N
XXXV
XXXVI
B
N
N
Ph
C 6 F 5
C 6 F 5
XXXVI
NMe 2
CO 2 Et
XXXVIII
N
O
Os
CO
Cl
OC
OC
2
XXXIX
N
O
Al
N
O
O
N
N
N
N
N
Zn
N
N
N
N
XL
Fig. 2 Set of 40 test molecules used in several benchmarks of AFCP energies [15, 70,
71]. Reproduced with permissions from Jacquemin et al. [70]. Copyright 2014, American Chemical Society
356
D. Jacquemin and C. Adamo