Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983790e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198379012383e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643760e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643760227457e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888035e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088803504241e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743401e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874340068861e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004226e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004225667858e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165515e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316551520712e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098075e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098074854824e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240697e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824069749284e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929669e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929668626311e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299293e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299292538721e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558523e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455852314724e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233157e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233156671302e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307594e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930759335606e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455828e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455828243770e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910815e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910815151182e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664419e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766441828054e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980176e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980175522954e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770337e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770336677059e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081916e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081915958950e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786616e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078661532212e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078582e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078581957731e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232886e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232886300816e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914216e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291421698774e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384271e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384270778310e-06 |
PASS |