Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983879e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198387894167e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643754e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643754010208e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888261e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088826152791e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743559e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874355834028e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004229e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004228776482e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165537e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316553741158e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098084e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098084402742e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240528e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824052762872e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929667e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929666849954e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299303e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299303196862e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558612e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455861140997e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233167e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233167107399e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307333e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930733245365e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455799e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455798933882e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910729e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910729219919e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664502e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766450154727e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980208e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980207497377e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770247e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770247193083e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081994e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081994562740e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787275e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078727479460e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078603e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078602829924e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232886e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232885856727e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914953e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291495306561e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384377e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384377359720e-06 |
PASS |