Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983982e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198398163730e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643739e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643738689130e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888139e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088813940338e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743521e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874352059270e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004210e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004209680646e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165504e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316550410489e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098123e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098122816459e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240416e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824041605130e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929666e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929665739731e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299317e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299316519538e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558643e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455864305133e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233171e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233171326246e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307851e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930785092781e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455775e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455774953065e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910717e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910717007466e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664138e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766413739412e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980150e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980150209869e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770402e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770401736129e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081982e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081982128243e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787777e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078777661541e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078626e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078626366652e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232972e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232972454123e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914719e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291471991877e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384247e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384247241582e-06 |
PASS |