Table 1.
Atom number | dimension | analytic | numerical | difference |
---|---|---|---|---|
100 | X (O34) | −0.96117 | −0.96109 | 0.00008 |
100 | Y (O34) | −2.14231 | −2.14238 | −0.00006 |
100 | Z (O34) | 0.40245 | 0.40233 | −0.00012 |
101 | X (H34) | 1.41450 | 1.41454 | 0.00004 |
101 | Y (H34) | −1.15551 | −1.15545 | 0.00006 |
101 | Z (H34) | −1.24614 | −1.24613 | 0.00001 |
102 | X (H34) | 1.07218 | 1.07211 | −0.00008 |
102 | Y (H34) | −1.27491 | −1.27476 | 0.00016 |
102 | Z (H34) | −1.01582 | −1.01575 | 0.00006 |
103 | X (O35) | 4.73798 | 4.73802 | 0.00004 |
103 | Y (O35) | 0.96007 | 0.96017 | 0.00010 |
103 | Z (O35) | −3.78347 | −3.78341 | 0.00007 |
104 | X (H35) | 0.78805 | 0.78800 | −0.00005 |
104 | Y (H35) | −1.64549 | −1.64555 | −0.00007 |
104 | Z (H35) | −1.01468 | −1.01458 | 0.00010 |
105 | X (H35) | −0.24715 | −0.24712 | 0.00003 |
105 | Y (H35) | −1.55094 | −1.55094 | 0.00000 |
105 | Z (H35) | −0.17444 | −0.17460 | −0.00017 |