Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983648e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198364857040e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643716e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643716262625e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888515e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088851576898e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743378e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874337792904e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004231e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004230996928e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165479e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316547967998e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098087e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098086623188e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240540e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824053984117e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929703e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929703043225e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299262e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299262340655e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558723e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455872298739e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233186e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233186425280e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619308655e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930865472928e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455765e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455764739013e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910773e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910772740662e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664447e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766444714634e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980199e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980198615593e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770235e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770234980630e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081927e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081926617091e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786492e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078649208737e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078671e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078671219662e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232866e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232865872713e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914920e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291492086914e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384451e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384450634440e-06 |
PASS |