Supplementary Material for
Methane Activation by Mercury(II) Complexes
Contribution from the Department of Chemistry
University of Memphis
Memphis, TN 38152
by
Thomas R.Cundari and Akihiko Yoshikawa
Tables of Cartesian coordinates (in Å) are given for all optimized geometries determined in
this study (16 pages). Enthalpic data are also given. Ordering information is given on any current
masthead page.
Cartesian Coordinates (in Å) for Optimized Stationary Points
HgH2
Hg(1) 0.000 0.000 0.000
H(2) 0.000 0.000 -1.690
H(3) 0.000 0.000 1.690
HgF2
Hg(1) 0.000 0.000 0.000
F(2) 0.000 0.000 -1.954
F(3) 0.000 0.000 1.954
HgCl2
Hg(1) 0.000 0.000 0.000
Cl(2) 0.000 0.000 -2.327
Cl(3) 0.000 0.000 2.327
HgBr2
Hg(1) 0.000 0.000 0.000
Br(2) 0.000 0.000 -2.454
Br(3) 0.000 0.000 2.454
HgI2
Hg(1) 0.000 0.000 0.000
I(2) 0.000 0.000 -2.642
I(3) 0.000 0.000 2.642
Hg(CN)2
Hg(1) 0.000 0.000 0.000
C(2) 0.000 0.000 -2.067
C(3) 0.000 0.000 2.067
N(4) 0.000 0.000 -3.221
N(5) 0.000 0.000 3.221
Hg(NC)2
Hg(1) 0.000 0.000 0.000
N(2) 0.000 0.000 -2.004
N(3) 0.000 0.000 2.004
C(4) 0.000 0.000 -3.176
C(5) 0.000 0.000 3.176
Hg(NCS)2
Hg(1) 0.000 0.000 0.000
N(2) 0.000 0.000 -1.998
C(4) 0.000 0.000 -3.173
C(5) 0.000 0.000 3.173
S(6) 0.000 0.000 -4.785
Hg(SCN)2
Hg(1) 0.000 0.000 -0.352
S(2) -2.413 0.000 -0.374
S(3) 2.413 0.000 -0.374
C(4) -2.621 1.644 0.075
C(5) 2.621 -1.644 0.075
N(6) -2.777 2.748 0.374
N(7) 2.777 -2.748 0.374
Hg(NH2)2
Hg(1) 0.000 0.000 0.000
N(2) -2.051 0.000 0.000
N(3) 2.051 0.000 0.000
H(4) -2.425 -0.491 0.807
H(5) 2.425 0.491 -0.807
H(6) -2.425 -0.491 -0.807
H(7) 2.425 0.491 0.807
Hg(OH)2
Hg(1) 0.000 0.000 -0.231
O(2) -1.989 0.103 -0.300
O(3) 1.989 -0.103 -0.300
H(4) -2.341 0.762 0.300
H(5) 2.341 -0.762 0.300
Hg(SH)2
Hg(1) 0.000 0.000 -0.443
S(2) -2.384 0.153 -0.468
S(3) 2.384 -0.153 -0.468
H(4) -2.476 1.112 0.468
H(5) 2.476 -1.112 0.468
Hg(CH3)2
Hg(1) -0.257 0.000 0.000
C(2) -0.257 0.000 -2.153
C(3) -0.257 0.000 2.153
H(4) -0.770 0.889 2.546
H(5) -0.770 -0.889 2.546
H(6) 0.770 0.000 -2.546
H(7) -0.770 0.889 -2.546
H(8) -0.770 -0.889 -2.546
H(9) 0.770 0.000 2.546
Hg(CF3)2
C(2) -0.309 0.000 -2.166
C(3) -0.309 0.000 2.166
F(4) -0.928 1.071 2.684
F(5) -0.928 -1.071 2.684
F(6) 0.928 0.000 -2.684
F(7) -0.928 1.071 -2.684
F(8) -0.928 -1.071 -2.684
F(9) 0.928 0.000 2.684
Hg(CCl3)2
Hg(1) -0.419 0.000 0.000
C(2) -0.419 0.000 -2.170
C(3) -0.419 0.000 2.170
Cl(4) -1.258 1.452 2.789
Cl(5) -1.258 -1.452 2.789
Cl(6) 1.258 0.000 -2.789
Cl(7) -1.258 1.452 -2.789
Cl(8) -1.258 -1.452 -2.789
Cl(9) 1.258 0.000 2.789
cis-Hg(C2H5)2
Hg(1) 0.000 0.000 -0.779
C(2) -2.162 0.000 -0.727
C(3) 2.162 0.000 -0.727
C(4) -2.741 0.000 0.706
C(5) 2.741 0.000 0.706
H(6) -2.534 -0.879 -1.274
H(7) 2.534 -0.879 -1.274
H(8) -2.534 0.879 -1.274
H(9) 2.534 0.879 -1.274
H(10) -3.843 0.000 0.698
H(11) 3.843 0.000 0.698
H(12) -2.419 -0.886 1.274
H(13) 2.419 -0.886 1.274
H(14) -2.419 0.886 1.274
H(15) 2.419 0.886 1.274
trans-Hg(C2H5)2
Hg(1) 0.000 0.000 0.000
C(2) -2.166 0.053 0.000
C(3) 2.166 -0.053 0.000
C(4) -2.789 1.467 0.000
C(5) 2.789 -1.467 0.000
H(6) -2.524 -0.504 0.878
H(8) -2.524 -0.504 -0.878
H(9) 2.524 0.504 0.878
H(10) -3.891 1.420 0.000
H(11) 3.891 -1.420 0.000
H(12) -2.488 2.047 0.885
H(13) 2.488 -2.047 -0.885
H(14) -2.488 2.047 -0.885
H(15) 2.488 -2.047 0.885
HgMeH
Hg(1) 0.000 0.000 1.348
C(2) 0.000 0.000 -0.803
H(3) 0.514 -0.890 -1.194
H(4) 0.514 0.890 -1.194
H(5) -1.028 0.000 -1.194
HgMeF
Hg(1) 0.000 0.000 1.260
F(2) 0.000 0.000 3.256
C(3) 0.000 0.000 -0.850
H(4) 0.515 -0.893 -1.222
H(5) 0.515 0.893 -1.222
H(6) -1.031 0.000 -1.222
HgMeCl
Hg(1) 0.000 0.000 1.207
Cl(2) 0.000 0.000 3.576
C(3) 0.000 0.000 -0.919
H(4) -0.516 -0.894 -1.288
H(5) -0.516 0.894 -1.288
H(6) 1.033 0.000 -1.288
HgMeBr
Hg(1) 0.000 0.000 1.193
Br(2) 0.000 0.000 3.687
C(3) 0.000 0.000 -0.943
H(4) 0.516 0.894 -1.313
H(5) 0.516 -0.894 -1.313
H(6) -1.033 0.000 -1.312
HgMeI
Hg(1) 0.000 0.000 1.167
I(2) 0.000 0.000 3.844
C(3) 0.000 0.000 -0.976
H(4) 0.516 0.894 -1.345
H(5) 0.516 -0.894 -1.345
H(6) -1.033 0.000 -1.345
HgMe(CN)
Hg(1) 0.000 0.000 0.607
C(2) 0.000 0.000 2.721
C(3) 0.000 0.000 -1.516
H(4) 0.514 0.891 -1.897
H(5) 0.514 -0.891 -1.897
H(6) -1.029 0.000 -1.897
N(7) 0.000 0.000 3.878
HgMe(NC)
Hg(1) 0.000 0.000 0.611
N(2) 0.000 0.000 2.673
H(4) 0.515 0.893 -1.875
H(5) 0.515 -0.893 -1.875
H(6) -1.031 0.000 -1.875
HgMe(NCS)
Hg(1) 0.000 0.000 -0.078
N(2) 0.000 0.000 1.992
C(3) 0.000 0.000 -2.190
H(4) 0.516 0.894 -2.559
H(5) 0.516 -0.894 -2.559
H(6) -1.032 0.000 -2.559
C(7) 0.000 0.000 3.164
S(8) 0.000 0.000 4.790
HgMe(SCN)
Hg(1) -0.126 1.143 0.000
S(2) 2.331 1.114 0.000
C(3) -2.257 1.212 0.000
H(4) -2.610 1.738 -0.895
H(5) -2.610 1.738 0.895
H(6) -2.654 0.190 0.000
C(7) 2.518 -0.591 0.000
N(8) 2.654 -1.738 0.000
HgMe(NH2)
Hg(1) 0.337 -0.023 0.000
N(2) 0.290 -2.088 0.000
C(3) 0.266 2.105 0.000
H(4) -0.772 2.466 0.000
H(5) 0.772 2.504 -0.890
H(6) 0.772 2.504 0.890
H(7) 0.743 -2.504 -0.809
H(8) 0.743 -2.504 0.809
HgMe(OH)
Hg(1) -0.143 0.018 0.000
O(2) -0.031 2.038 0.000
C(3) -0.148 -2.098 0.000
H(4) -0.662 -2.478 -0.892
H(5) -0.662 -2.478 0.892
H(6) 0.883 -2.475 0.000
H(7) -0.883 2.478 0.000
HgMe(SH)
Hg(1) 0.200 -0.027 0.257
S(2) 0.222 2.387 0.259
C(3) 0.217 -2.165 0.256
H(4) 0.220 -2.546 -0.773
H(6) 1.111 -2.536 0.773
HgMe(CF3)
Hg(1) 0.000 0.000 -0.075
C(2) 0.000 0.000 2.113
C(3) 0.000 0.000 -2.206
H(4) 0.515 0.892 -2.589
H(5) 0.515 -0.892 -2.589
H(6) -1.030 0.000 -2.589
F(7) 0.619 1.072 2.645
F(8) 0.619 -1.072 2.645
F(9) -1.237 0.000 2.645
HgMe(CCl3)
Hg(1) 0.000 0.000 -0.118
C(2) 0.000 0.000 2.080
C(3) 0.000 0.000 -2.245
H(4) 0.516 0.893 -2.620
H(5) 0.516 -0.893 -2.620
H(6) -1.032 0.000 -2.620
Cl(7) 0.839 1.453 2.714
Cl(8) 0.839 -1.453 2.714
Cl(9) -1.678 0.000 2.714
HgMe(C2H5)
Hg(1) -0.621 -0.484 0.074
C(2) -0.624 1.556 -0.648
C(3) -0.631 -2.514 0.794
H(4) 0.358 -2.803 1.177
H(5) -0.900 -3.215 -0.011
H(6) -1.360 -2.639 1.608
C(7) 0.773 2.179 -0.868
H(8) -1.191 1.586 -1.590
H(9) -1.190 2.173 0.066
H(10) 1.359 1.614 -1.608
H(11) 1.360 2.205 0.062
H(12) 0.698 3.215 -1.236
[HgH2····CH4]_
Hg(1) -0.498 -0.897 0.000
H(2) 1.489 -0.328 0.000
H(3) -1.489 -2.218 0.000
C(4) -0.283 1.584 0.000
H(5) 0.782 0.502 0.000
H(6) 0.621 2.218 0.000
H(7) -0.863 1.849 -0.897
[HgF2····CH4]_
Hg(1) -0.561 -0.732 0.000
F(2) 1.673 -0.166 0.000
F(3) -1.673 -2.376 0.000
C(4) -0.175 1.635 0.000
H(5) 0.826 0.772 0.000
H(6) 0.642 2.376 0.000
H(7) -0.768 1.837 -0.900
H(8) -0.768 1.837 0.900
[HgCl2····CH4]_
Hg(1) -0.849 -0.454 0.000
Cl(2) 2.034 -0.043 0.000
Cl(3) -2.034 -2.462 0.000
C(4) -0.398 1.813 0.000
H(5) 0.709 0.940 0.000
H(6) 0.492 2.462 0.000
H(7) -0.961 2.074 -0.904
H(8) -0.961 2.074 0.904
[HgBr2····CH4]_
Hg(1) -0.892 -0.389 0.000
Br(2) 2.159 -0.083 0.000
Br(3) -2.159 -2.488 0.000
C(4) -0.407 1.868 0.000
H(5) 0.502 2.488 0.000
H(6) -0.964 2.143 -0.904
H(7) -0.964 2.143 0.904
H(8) 0.721 0.953 0.000
[HgI2····CH4]_
Hg(1) -0.936 -0.255 0.000
I(2) 2.395 -0.121 0.000
I(3) -2.395 -2.442 0.000
C(4) -0.304 1.993 0.000
H(5) -1.380 2.232 0.000
H(6) 0.124 2.442 -0.903
H(7) 0.124 2.442 0.903
H(8) 0.750 0.963 0.000
[Hg(CN)2····CH4]_
Hg(1) -0.379 -0.206 0.000
C(2) 2.227 0.265 0.000
C(3) -1.607 -1.880 0.000
H(5) 1.151 1.273 -0.007
H(6) 0.905 2.791 -0.021
H(7) -0.546 2.348 -0.903
H(8) -0.524 2.356 0.903
N(9) -2.316 -2.791 -0.002
[Hg(NC)2····CH4]_
Hg(1) -0.853 -0.109 0.000
N(2) 1.646 0.552 0.000
N(3) -1.804 -1.894 0.000
C(4) -0.568 2.203 0.000
H(5) 0.513 1.413 0.000
H(6) 0.274 2.917 0.000
H(7) -1.147 2.420 0.905
H(8) -1.147 2.420 -0.905
C(9) -2.378 -2.917 0.000
C(10) 2.378 -0.370 0.000
[Hg(NCS)2····CH4]_
Hg(1) -1.293 0.550 0.000
N(2) 1.274 0.860 0.000
N(3) -2.387 -1.151 0.000
C(4) -0.708 2.786 0.000
H(5) 0.279 1.868 0.000
H(6) 0.214 3.393 0.000
H(7) -1.252 3.077 0.905
H(8) -1.252 3.077 -0.905
C(9) -3.087 -2.095 0.000
C(10) 2.447 0.700 0.000
S(11) -4.048 -3.393 0.000
S(12) 4.048 0.476 0.000
[Hg(SCN)2····CH4]_
Hg(1) -1.667 0.786 0.000
S(2) 1.677 0.590 0.000
S(3) -3.230 -1.030 0.000
C(4) -0.623 2.819 0.000
H(5) 0.187 1.720 0.000
H(6) 0.396 3.242 0.000
H(7) -1.103 3.200 -0.909
H(8) -1.103 3.200 0.909
C(9) -2.118 -2.338 0.000
N(10) -1.403 -3.242 0.000
C(11) 2.637 1.995 0.000
N(12) 3.230 2.991 0.000
There are two imaginary modes. The second one is 39 cm-1.
[Hg(NH2)2····CH4]_
Hg(1) -0.090 -0.756 0.032
N(2) 1.851 0.255 -0.062
N(3) -1.756 -1.955 -0.066
H(5) 1.144 1.182 0.100
H(6) 0.246 2.855 0.944
H(7) -0.468 2.557 -0.649
H(8) -1.164 1.820 0.800
H(9) 2.360 0.254 -0.944
H(10) 2.525 0.097 0.685
H(11) -1.594 -2.855 0.377
[Hg(OH)2····CH4]_
Hg(1) -0.749 -0.485 0.116
O(2) 1.414 0.136 -0.184
O(3) -2.157 -1.929 0.292
C(4) -0.410 2.000 0.088
H(5) 0.667 1.117 -0.010
H(6) 0.312 2.793 0.354
H(7) -0.864 2.293 -0.870
H(8) -1.186 2.059 0.870
H(9) 2.157 -0.010 0.409
H(10) -1.796 -2.793 0.086
[Hg(SH)2····CH4]_
Hg(1) -0.713 -0.093 -0.169
S(2) 2.132 0.100 0.026
S(3) -2.211 -1.947 -0.146
C(4) -0.187 2.231 -0.313
H(5) 0.885 1.269 -0.115
H(6) 0.619 2.893 0.037
H(7) -0.377 2.470 -1.368
H(8) -1.068 2.505 0.288
H(9) 2.211 0.129 1.368
H(10) -1.259 -2.893 -0.106
[Hg(CH3)2····CH4]_
Hg(1) -0.308 -0.497 0.000
C(2) 2.134 0.172 0.000
C(3) -1.632 -2.172 0.000
C(4) -0.232 2.033 0.000
H(5) 0.881 1.013 0.000
H(6) 0.579 2.783 0.000
H(7) -0.846 2.230 -0.894
H(8) -0.846 2.230 0.894
H(9) 2.468 -0.380 -0.895
H(10) 2.468 -0.380 0.895
H(11) 2.674 1.135 0.000
H(12) -2.674 -1.834 0.000
H(13) -1.448 -2.783 -0.892
[Hg(CF3)2····CH4]_
Hg(1) -0.661 -0.198 0.000
C(2) 2.112 0.319 0.000
C(3) -1.676 -2.097 0.000
C(4) -0.265 2.157 0.000
H(5) 0.682 1.224 0.000
H(6) 0.609 2.828 0.000
H(7) -0.844 2.388 -0.903
H(8) -0.844 2.388 0.903
F(9) 2.464 -0.440 -1.077
F(10) 2.464 -0.440 1.077
F(11) 3.004 1.343 0.000
F(12) -3.004 -1.948 0.000
F(13) -1.373 -2.828 -1.071
F(14) -1.373 -2.828 1.071
[Hg(CCl3)2····CH4]_
Hg(1) -0.797 -0.136 0.103
C(2) 2.100 0.929 0.032
C(3) -2.014 -1.952 0.040
C(4) -0.465 2.306 0.043
H(5) 0.597 1.634 0.052
H(6) -1.522 2.126 0.315
H(7) -0.458 2.760 -0.955
H(8) -0.108 3.020 0.797
Cl(9) 1.926 -0.156 -1.437
Cl(10) 1.836 -0.197 1.489
Cl(11) 3.746 1.564 0.097
Cl(12) -3.746 -1.515 0.154
Cl(13) -1.743 -2.825 -1.489
Cl(14) -1.602 -3.020 1.403
[Hg(C2H5)2····CH4]_
Hg(1) -0.439 -0.458 0.000
C(2) 2.067 0.268 0.000
C(3) -1.723 -2.180 0.000
C(4) -0.325 2.068 0.000
H(5) 0.754 1.015 0.000
H(6) 0.508 2.792 0.000
H(7) -0.932 2.279 -0.895
H(8) -0.932 2.279 0.895
H(9) 2.433 0.823 -0.882
H(10) 2.433 0.823 0.882
C(11) 2.720 -1.139 0.000
H(13) -1.455 -2.776 -0.881
H(14) -1.455 -2.776 0.881
H(15) -3.525 -1.283 -0.887
H(16) -3.525 -1.283 0.887
H(17) -3.822 -2.792 0.000
H(18) 3.822 -1.076 0.000
H(19) 2.432 -1.725 -0.886
H(20) 2.432 -1.725 0.886
H2
H(1) 0.000 0.000 0.374
H(2) 0.000 0.000 -0.374
HF
H(1) 0.000 0.000 -0.459
F(2) 0.000 0.000 0.459
HCl
H(1) 0.000 0.000 -0.639
Cl(2) 0.000 0.000 0.639
HBr
H(1) 0.000 0.000 -0.713
Br(2) 0.000 0.000 0.713
HI
H(1) 0.000 0.000 -0.807
I(2) 0.000 0.000 0.807
HCN
H(1) 0.000 0.000 -1.113
C(2) 0.000 0.000 -0.035
N(3) 0.000 0.000 1.113
HNC
H(1) 0.000 0.000 -1.084
N(2) 0.000 0.000 -0.083
C(3) 0.000 0.000 1.084
HNCS
H(1) -1.351 1.143 0.000
N(2) -0.345 1.064 0.000
C(3) 0.336 0.077 0.000
S(4) 1.351 -1.143 0.000
H(1) -1.070 -1.129 0.000
S(2) 0.247 -1.375 0.000
C(3) 0.714 0.279 0.000
N(4) 1.070 1.375 0.000
NH3
N(1) -0.234 0.000 0.200
H(2) -0.700 0.810 -0.200
H(3) -0.700 -0.810 -0.200
H(4) 0.700 0.000 -0.200
H2O
O(1) 0.000 0.000 -0.295
H(2) -0.756 0.000 0.295
H2S
S(1) 0.000 0.000 -0.456
H(2) -0.982 0.000 0.456
H(3) 0.982 0.000 0.456
CH4
C(1) 0.000 0.000 0.000
H(2) 0.634 -0.634 -0.634
H(3) -0.634 0.634 -0.634
H(4) -0.634 -0.634 0.634
H(5) 0.634 0.634 0.634
CHF3
C(1) -0.310 0.000 -0.314
F(2) -0.930 1.074 -0.778
F(3) -0.930 -1.074 -0.778
F(4) 0.930 0.000 -0.778
H(5) -0.310 0.000 0.778
CHCl3
C(1) -0.421 0.000 -0.276
Cl(2) -1.263 1.458 -0.810
Cl(3) -1.263 -1.458 -0.810
Cl(4) 1.263 0.000 -0.810
H(5) -0.421 0.000 0.810
C2H6
C(1) 0.000 0.000 -0.769
C(2) 0.000 0.000 0.769
H(3) -0.888 -0.513 -1.164
H(4) 0.888 -0.513 -1.164
H(5) 0.000 -1.026 1.164
H(6) 0.888 0.513 1.164
H(7) -0.888 0.513 1.164
Table S-2
Calculated Energetic Data for Reactants LsHgLaa
La, Ls -E(RHF)b -E(MP2)b H(298.15)c
H- 153.9363 154.0578 9.889
F- 200.5298 200.9831 5.246
Cl- 182.2664 182.6250 4.756
Br- 179.2043 179.5463 4.591
I- 175.3586 175.6719 4.533
CN- 183.1260 183.7646 14.931
NC- 183.0994 183.7182 14.307
NCS- 203.0209 203.8999 20.029
SCN- 203.0314 203.9039 19.570
NH2- 174.4438 174.8946 37.009
OH- 185.3198 185.8048 20.617
SH- 173.8965 174.2414 16.121
CH3- 167.2300 167.6005 50.302
CF3- 306.9647 308.2660 24.278
CCl3- 251.8310 252.9790 19.704
C2H5- 180.5159 181.1287 90.957
a. Pertinent calculated data for methane reactant are: E(RHF) = -7.8034 hartrees, E(MP2) =
-7.9278 hartrees, H(298.15K) = 31.911 kcal mol-1.
b. Total energies at the restricted Hartree Fock, E(RHF), and Moller-Plesset second order
perturbation theory, E(MP2), levels are reported in hartrees
c. This is the enthalpic correction (kcal mol-1), calculated using RHF-determined vibrational
Table S-3
Calculated Energetic Data for Products LsHgCH3a
Ls -E(RHF)b -E(MP2)b H(298.15)c
H- 160.5833 160.8292 30.248
F- 183.8943 184.3059 28.294
Cl- 174.7596 175.1227 28.154
Br- 173.2255 173.5819 27.898
I- 171.3004 171.6424 27.827
CN- 175.1857 175.6893 33.006
NC- 175.1770 175.6720 32.931
NCS- 185.1412 185.7637 35.735
SCN- 185.1406 185.7615 35.588
NH2- 170.8393 171.2501 44.025
OH- 176.2817 176.7094 35.941
SH- 170.5667 170.9241 33.735
CH3- 167.2300 167.6005 50.302
CF3- 237.1016 237.9376 37.980
CCl3- 209.5363 210.2936 35.490
C2H5- 173.8729 174.3646 70.984
a. Pertinent calculated data for HLa products are given in Table S-4.
b. Total energies at the restricted Hartree Fock, E(RHF), and Moller-Plesset second order
perturbation theory, E(MP2), levels are reported in hartrees
c. This is the enthalpic correction (in kcal mol-1), calculated using RHF-determined
Table S-4
Calculated Energetic Data for Products HLa
La -E(RHF)a -E(MP2)a H(298.15)b
H 1.1246 1.1405 8.583
F 24.4356 24.6033 8.339
Cl 15.2657 15.3937 6.652
Br 13.7232 13.8429 6.091
I 11.7917 11.8967 5.59
CN 15.7181 15.9828 13.391
NC 15.7025 15.9569 13.174
NCS 25.6597 26.0468 14.893
SCN 25.6564 26.0351 14.468
NH2 11.4099 11.5719 25.148
OH 16.8434 17.0223 16.555
SH 11.0920 11.2075 12.619
CH3 7.8034 7.9278 31.911
CF3 77.6781 78.2643 20.075
CCl3 50.1061 50.6100 16.968
C2H5 14.4519 14.6942 51.992
a Total energies at the restricted Hartree Fock, E(RHF), and Moller-Plesset second order
perturbation theory, E(MP2), levels are reported in hartrees
b. This is the enthalpic correction (in kcal mol-1), calculated using RHF-determined
Table S-5
Thermodynamic data for [LsHgLa····HtCH3]_
La,s -E(RHF)a -E(MP2)a H(298.15)b
H- 161.5922 161.8632 37.999
F- 208.2511 208.8493 34.179
Cl- 189.9536 190.4610 33.020
Br- 186.8851 187.3791 32.701
I- 183.0301 183.4953 32.596
CN- 190.7953 191.5825 43.356
NC- 190.7953 191.5570 43.236
NCS- 210.7172 211.7441 48.639
SCN- 210.7060 211.7266 47.764
NH2- 182.1513 182.7444 66.401
OH- 193.0291 193.6590 49.627
SH- 181.5719 182.0676 44.651
CH3- 174.8839 175.4047 79.583
CF3- 314.6232 316.0729 53.964
CCl3- 259.5083 260.7973 48.964
C2H5- 188.1680 188.9320 119.752
a. Total energies at the restricted Hartree Fock, E(RHF), and Moller-Plesset second order
perturbation theory, E(MP2), levels are reported in hartrees
b. This is the enthalpic correction (in kcal mol-1), calculated using RHF-determined
