# Details of computing
0: BENZID.cif
1: BENZID01.cif
2: BENZID02.cif
3: BENZID03.cif
4: BENZID04.cif
5: BENZID05.cif
6: BENZID06.cif
7: BENZID07.cif
8: BENZID08.cif
9: BENZID09.cif
10: BENZID10.cif
11: BENZID11.cif
12: BENZID12.cif
13: BENZID13.cif
14: BENZID14.cif
15: BENZIE01.cif
16: BENZIE02.cif
17: BENZIE03.cif
18: BENZIE04.cif
19: PITYEW.cif
20: SIMHEC.cif
21: TIKNUX.cif
-------------------------------------
| | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 |
| 0 | 0.0000 |
1.4866 |
1.2350 |
0.1273 |
0.1214 |
2.8855 |
2.9455 |
1.5060 |
1.5071 |
2.8761 |
1.5158 |
1.5073 |
1.5026 |
1.5084 |
1.5054 |
7.1979 |
6.3774 |
6.7490 |
7.4990 |
3.5998 |
2.7093 |
8.0138 |
| 1 | 1.4866 |
0.0000 |
0.2299 |
1.4699 |
1.4788 |
2.5131 |
2.5436 |
0.0223 |
0.0255 |
2.5071 |
0.0216 |
0.0133 |
0.0184 |
0.0147 |
0.0132 |
7.1011 |
5.6224 |
6.3985 |
7.6807 |
3.0309 |
2.6965 |
8.4133 |
| 2 | 1.2350 |
0.2299 |
0.0000 |
1.1867 |
1.2135 |
2.6387 |
2.6691 |
0.2509 |
0.2554 |
2.6319 |
0.2526 |
0.2462 |
0.2496 |
0.2470 |
0.2448 |
7.0916 |
5.6021 |
6.4123 |
7.5572 |
3.1098 |
2.7632 |
8.2786 |
| 3 | 0.1273 |
1.4699 |
1.1867 |
0.0000 |
0.1265 |
2.8195 |
2.8978 |
1.4827 |
1.4855 |
2.8098 |
1.4967 |
1.4870 |
1.4794 |
1.4887 |
1.4868 |
7.5295 |
6.2545 |
6.7225 |
7.4754 |
3.5138 |
2.7167 |
7.9974 |
| 4 | 0.1214 |
1.4788 |
1.2135 |
0.1265 |
0.0000 |
2.8955 |
2.9504 |
1.4988 |
1.4996 |
2.8856 |
1.5083 |
1.4999 |
1.4958 |
1.5009 |
1.4980 |
7.5077 |
6.2255 |
6.6877 |
7.4743 |
3.5534 |
2.7851 |
7.9508 |
| 5 | 2.8855 |
2.5131 |
2.6387 |
2.8195 |
2.8955 |
0.0000 |
0.1698 |
2.4952 |
2.4900 |
0.0229 |
2.5029 |
2.5053 |
2.4941 |
2.5052 |
2.5057 |
7.5493 |
6.0104 |
7.0301 |
8.2268 |
2.8494 |
2.4773 |
8.9000 |
| 6 | 2.9455 |
2.5436 |
2.6691 |
2.8978 |
2.9504 |
0.1698 |
0.0000 |
2.5634 |
2.5609 |
0.1865 |
2.5745 |
2.5739 |
2.5622 |
2.5739 |
2.5743 |
7.5315 |
6.2552 |
6.8373 |
8.3237 |
2.9274 |
2.4566 |
9.0380 |
| 7 | 1.5060 |
0.0223 |
0.2509 |
1.4827 |
1.4988 |
2.4952 |
2.5634 |
0.0000 |
0.0153 |
2.4984 |
0.0180 |
0.0151 |
0.0050 |
0.0153 |
0.0148 |
7.1110 |
5.6390 |
6.4093 |
7.6942 |
3.0245 |
2.6819 |
8.4366 |
| 8 | 1.5071 |
0.0255 |
0.2554 |
1.4855 |
1.4996 |
2.4900 |
2.5609 |
0.0153 |
0.0000 |
2.4912 |
0.0213 |
0.0200 |
0.0167 |
0.0205 |
0.0204 |
7.0963 |
5.6235 |
6.3878 |
7.6747 |
3.0169 |
2.6817 |
8.4184 |
| 9 | 2.8761 |
2.5071 |
2.6319 |
2.8098 |
2.8856 |
0.0229 |
0.1865 |
2.4984 |
2.4912 |
0.0000 |
2.4929 |
2.4952 |
2.4840 |
2.4951 |
2.4956 |
7.5482 |
6.0091 |
7.0390 |
8.2274 |
2.8435 |
2.4739 |
8.8998 |
| 10 | 1.5158 |
0.0216 |
0.2526 |
1.4967 |
1.5083 |
2.5029 |
2.5745 |
0.0180 |
0.0213 |
2.4929 |
0.0000 |
0.0075 |
0.0203 |
0.0067 |
0.0085 |
7.0996 |
5.6240 |
6.3915 |
7.6771 |
3.0250 |
2.6939 |
8.4208 |
| 11 | 1.5073 |
0.0133 |
0.2462 |
1.4870 |
1.4999 |
2.5053 |
2.5739 |
0.0151 |
0.0200 |
2.4952 |
0.0075 |
0.0000 |
0.0154 |
0.0011 |
0.0007 |
7.1035 |
5.6271 |
6.3965 |
7.6830 |
3.0294 |
2.6938 |
8.4232 |
| 12 | 1.5026 |
0.0184 |
0.2496 |
1.4794 |
1.4958 |
2.4941 |
2.5622 |
0.0050 |
0.0167 |
2.4840 |
0.0203 |
0.0154 |
0.0000 |
0.0164 |
0.0157 |
7.1150 |
5.6417 |
6.4057 |
7.6920 |
3.0272 |
2.6791 |
8.4437 |
| 13 | 1.5084 |
0.0147 |
0.2470 |
1.4887 |
1.5009 |
2.5052 |
2.5739 |
0.0153 |
0.0205 |
2.4951 |
0.0067 |
0.0011 |
0.0164 |
0.0000 |
0.0015 |
7.1047 |
5.6266 |
6.3968 |
7.6840 |
3.0293 |
2.6940 |
8.4244 |
| 14 | 1.5054 |
0.0132 |
0.2448 |
1.4868 |
1.4980 |
2.5057 |
2.5743 |
0.0148 |
0.0204 |
2.4956 |
0.0085 |
0.0007 |
0.0157 |
0.0015 |
0.0000 |
7.1048 |
5.6277 |
6.3975 |
7.6841 |
3.0300 |
2.6937 |
8.4246 |
| 15 | 7.1979 |
7.1011 |
7.0916 |
7.5295 |
7.5077 |
7.5493 |
7.5315 |
7.1110 |
7.0963 |
7.5482 |
7.0996 |
7.1035 |
7.1150 |
7.1047 |
7.1048 |
0.0000 |
5.4686 |
6.0265 |
5.7011 |
5.8766 |
5.7508 |
5.1478 |
| 16 | 6.3774 |
5.6224 |
5.6021 |
6.2545 |
6.2255 |
6.0104 |
6.2552 |
5.6390 |
5.6235 |
6.0091 |
5.6240 |
5.6271 |
5.6417 |
5.6266 |
5.6277 |
5.4686 |
0.0000 |
5.6212 |
6.8116 |
4.3267 |
5.7702 |
7.2923 |
| 17 | 6.7490 |
6.3985 |
6.4123 |
6.7225 |
6.6877 |
7.0301 |
6.8373 |
6.4093 |
6.3878 |
7.0390 |
6.3915 |
6.3965 |
6.4057 |
6.3968 |
6.3975 |
6.0265 |
5.6212 |
0.0000 |
4.0736 |
6.1200 |
7.3718 |
5.0159 |
| 18 | 7.4990 |
7.6807 |
7.5572 |
7.4754 |
7.4743 |
8.2268 |
8.3237 |
7.6942 |
7.6747 |
8.2274 |
7.6771 |
7.6830 |
7.6920 |
7.6840 |
7.6841 |
5.7011 |
6.8116 |
4.0736 |
0.0000 |
6.9518 |
7.2890 |
3.8125 |
| 19 | 3.5998 |
3.0309 |
3.1098 |
3.5138 |
3.5534 |
2.8494 |
2.9274 |
3.0245 |
3.0169 |
2.8435 |
3.0250 |
3.0294 |
3.0272 |
3.0293 |
3.0300 |
5.8766 |
4.3267 |
6.1200 |
6.9518 |
0.0000 |
3.6764 |
8.9784 |
| 20 | 2.7093 |
2.6965 |
2.7632 |
2.7167 |
2.7851 |
2.4773 |
2.4566 |
2.6819 |
2.6817 |
2.4739 |
2.6939 |
2.6938 |
2.6791 |
2.6940 |
2.6937 |
5.7508 |
5.7702 |
7.3718 |
7.2890 |
3.6764 |
0.0000 |
9.5047 |
| 21 | 8.0138 |
8.4133 |
8.2786 |
7.9974 |
7.9508 |
8.9000 |
9.0380 |
8.4366 |
8.4184 |
8.8998 |
8.4208 |
8.4232 |
8.4437 |
8.4244 |
8.4246 |
5.1478 |
7.2923 |
5.0159 |
3.8125 |
8.9784 |
9.5047 |
0.0000 |