Table VI.
Comparison of computational approaches for the evaluation of TAE (kcal/mol).
Experimental |
Best |
3 pt. extr. |
W2 |
MT |
MT |
W1 |
G3 |
G2 |
CBS-QB3 |
|
TAEe |
W[Q5;Q5;TQ5] |
W[TQ5;TQ5;TQ5] |
W[TQ,Q5,TQ5] |
W[TQ,TQ, DTQ]3.182 |
W[DT,TQ, DTQ]3.26 |
W[DT,TQ, DTQ]3.22 |
||||
H2 |
109.48 |
109.53 |
109.47 |
109.53 |
109.53 |
109.52 |
109.53 |
109.71 |
110.32 |
110.70 |
N2 |
228.42 |
228.03 |
227.90 |
228.06 |
227.87 |
227.88 |
227.89 |
226.50 |
227.32 |
227.72 |
O2 |
120.22 |
119.60 |
119.43 |
119.58 |
119.79 |
119.83 |
119.89 |
119.42 |
118.11 |
120.99 |
F2 |
38.24 |
37.63 |
37.51 |
37.64 |
37.70 |
37.74 |
37.72 |
37.84 |
38.19 |
39.10 |
HF |
141.18 |
141.15 |
140.95 |
141.16 |
141.48 |
141.53 |
141.59 |
141.05 |
141.85 |
141.99 |
CH |
83.94 |
84.01 |
83.90 |
84.02 |
84.07 |
84.05 |
84.14 |
85.22 |
84.39 |
83.92 |
CO |
259.27 |
259.21 |
259.05 |
259.15 |
259.27 |
259.27 |
259.35 |
259.54 |
261.11 |
259.94 |
NO |
152.54 |
152.09 |
151.95 |
152.06 |
152.21 |
152.22 |
152.28 |
152.55 |
153.40 |
153.73 |
CS |
171.45 |
171.11 |
171.57 |
170.94 |
170.57 |
170.49 |
170.53 |
172.41 |
172.33 |
172.16 |
SO |
125.22 |
125.32 |
125.69 |
125.24 |
124.63 |
124.55 |
124.60 |
124.61 |
122.48 |
126.28 |
HCl |
106.48 |
106.57 |
106.47 |
106.52 |
106.55 |
106.53 |
106.53 |
106.17 |
106.68 |
107.45 |
ClF |
61.48 |
61.39 |
61.42 |
61.39 |
61.30 |
61.27 |
61.24 |
60.72 |
62.17 |
61.61 |
Cl2 |
57.98 |
58.22 |
58.67 |
58.18 |
57.54 |
57.31 |
57.25 |
56.83 |
56.56 |
59.58 |
HNO |
205.41 |
205.03 |
204.73 |
205.03 |
205.21 |
205.21 |
205.20 |
204.93 |
206.91 |
206.51 |
CO2 |
389.15 |
389.00 |
388.59 |
389.01 |
389.27 |
389.27 |
389.43 |
390.30 |
391.76 |
391.15 |
H2O |
232.60 |
232.62 |
232.30 |
232.64 |
233.00 |
233.01 |
233.04 |
231.91 |
232.51 |
233.08 |
H2S |
182.60 |
183.04 |
182.86 |
182.92 |
183.01 |
182.92 |
182.92 |
181.95 |
182.27 |
183.52 |
HOCl |
164.81 |
165.00 |
164.81 |
164.98 |
164.92 |
164.84 |
164.86 |
164.01 |
164.93 |
166.06 |
OCS |
334.24 |
334.60 |
334.57 |
334.44 |
334.18 |
334.09 |
334.17 |
336.11 |
336.03 |
337.06 |
ClCN |
284.52 |
284.20 |
284.14 |
284.12 |
283.75 |
283.64 |
283.72 |
284.76 |
285.19 |
285.94 |
SO2 |
258.39 |
258.62 |
260.20 |
258.61 |
257.09 |
257.07 |
257.38 |
254.66 |
253.43 |
259.01 |
CH3 |
307.44 |
307.63 |
307.35 |
307.65 |
307.81 |
307.74 |
307.82 |
307.62 |
306.49 |
307.00 |
NH3 |
298.06 |
297.84 |
297.49 |
297.93 |
298.15 |
298.09 |
298.10 |
296.64 |
297.26 |
297.48 |
PH3 |
241.56 |
241.69 |
241.38 |
241.58 |
241.82 |
241.65 |
241.66 |
240.00 |
241.08 |
242.64 |
C2H2 |
405.36 |
405.02 |
404.54 |
404.94 |
405.19 |
405.13 |
405.23 |
404.63 |
403.73 |
403.90 |
H2CO |
373.82 |
373.98 |
373.66 |
374.05 |
374.21 |
374.17 |
374.06 |
374.27 |
375.63 |
375.05 |
CH4 |
420.11 |
420.20 |
419.85 |
420.22 |
420.34 |
420.27 |
420.37 |
419.53 |
419.94 |
420.11 |
C2H4 |
563.51 |
563.77 |
563.23 |
563.70 |
563.78 |
563.63 |
563.51 |
562.80 |
562.37 |
562.81 |
mean abs. error |
0.235 |
0.399 |
0.228 |
0.344 |
0.340 |
0.330 |
0.861 |
1.175 |
0.906 |
|
mean abs. Error (w/out SO2) |
0.236 |
0.346 |
0.228 |
0.308 |
0.303 |
0.305 |
0.755 |
1.035 |
0.917 |
|
(a) |
0.185 |
0.304 |
0.179 |
0.288 |
0.289 |
0.296 |
0.804 |
1.069 |
0.914 |
|
Mean abs. Error (1st row) |
0.240 |
0.402 |
0.247 |
0.268 |
0.245 |
0.255 |
0.674 |
1.095 |
0.838 |
|
without F2, O2, and NO |
0.172 |
0.339 |
0.177 |
0.233 |
0.211 |
0.231 |
0.731 |
1.114 |
0.815 |
|
Mean abs. Error (2nd row) |
0.228 |
0.393 |
0.198 |
0.461 |
0.486 |
0.445 |
1.151 |
1.298 |
1.013 |
|
without H2S and SO2 |
0.205 |
0.250 |
0.182 |
0.373 |
0.411 |
0.397 |
0.919 |
0.999 |
1.067 |
|
Max. abs. Error |
0.623 |
1.812 |
0.641 |
1.304 |
1.319 |
1.012 |
3.736 |
4.960 |
2.816 |
|
(other than SO2) |
0.623 |
0.787 |
0.641 |
0.776 |
0.957 |
0.799 |
1.923 |
2.740 |
2.816 |
(a) without F2, O2, NO, H2S, and SO2