Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983608e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198360860237e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643765e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643764890394e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888308e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088830815728e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743531e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874353058471e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004236e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004236103954e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165417e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316541750749e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098070e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098070191888e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240384e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824038385484e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929683e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929683281255e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299309e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299308747977e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558194e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455819341100e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233167e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233167329444e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307818e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930781762111e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455844e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455843786892e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910666e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910665715162e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664562e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766456149931e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980137e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980137331282e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770245e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770244528548e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081991e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081991010027e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787273e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078727257416e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078594e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078594170184e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232870e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232870313605e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915038e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291503855278e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384424e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384423767043e-06 |
PASS |