Theor Chem Acc (2015) 134:74
1 3
Table 1 Total HF energies in
E h calculated with the original
and optimized basis sets
Molecule
Basis set
Hartree–Fock energy
Number of
functions
Original
Optimized
Methane
6-31G
−40.18051
17
C–H
6-31G*
−40.19482
22
6-31G**
−40.20166
−40.20578
34
6-31G–2 s BF
−40.20676
25
6-31G–3 s BF
−40.20781
29
6-31G–4 s BF
−40.20819
33
Ethane
6-31G
−79.15410
30
C–C
6-31G*
−79.22261
40
6-31G**
−79.23780
−79.24383
58
6-31G–2 s BF
−79.24446
44
6-31G–3 s BF
−79.24655
51
6-31G–4 s BF
−79.24777
58
Ethene
6-31G
−78.00357
26
C=C
6-31G*
−78.03040
36
6-31G**
−78.03779
−78.02809
48
6-31G–1 s 1 p BF
−78.03662
42
6-31G–2 s 1 p BF
−78.04077
43
Ethyne
6-31G
−76.79244
22
C≡C
6-31G*
−76.81660
32
6-31G**
−76.82102
−76.80603
38
6-31G–1 s 2 p BF
−76.83781
35
Ammonia
6-31G
−56.16199
15
N–H
6-31G*
−56.18282
20
6-31G**
−56.19445
−56.19813
29
6-31G–2 s BF
−56.18796
21
6-31G–3 s BF
−56.19556
24
6-31G–4 s BF
−56.20233
27
6-31G–1 s 1 p BF
−56.20629
27
Water
6-31G
−75.98399
13
O–H
6-31G*
−76.00913
18
6-31G**
−76.02264
−76.02861
24
6-31G–2 s BF
−76.01125
17
6-31G–3 s BF
−76.01679
19
6-31G–4 s BF
−76.01726
21
6-31G–1 s 1 p BF
−76.04319
21
Methylamine
6-31G
−95.16441
28
N–C
6-31G*
−95.20423
38
6-31G**
−95.21675
−95.22251
53
6-31G–1 s 1 p BF
−95.23022
49
Methanol
6-31G
−114.98356
26
O–C
6-31G*
−115.03095
36
6-31G**
−115.04296
−115.04931
48
6-31G–1 s 1 p BF
−115.06603
43
Methanimine
6-31G
−93.97984
24
N=C
6-31G*
−94.02656
34
6-31G**
−94.03403
−94.03705
43
6-31G–1 s 1 p BF
−94.03843
38
Hydrogen cyanide 6-31G
−92.82786
20
208
Reprinted from the journal