Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983842e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198384230431e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643749e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643749125227e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888178e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088817826118e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743451e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874345120376e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004198e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004197690238e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165544e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316554407292e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098087e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098087289322e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240575e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824057536831e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929718e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929717920213e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299274e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299273664929e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558247e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455824670171e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233167e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233166663310e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307052e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930705156723e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455706e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455706119237e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910678e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910677927616e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847665116e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766511550060e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980176e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980175967044e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770312e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770311586019e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081990e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081989677759e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789111e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078911110348e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078722e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078721845832e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232902e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232901843939e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916784e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291678493360e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384236e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384236139352e-06 |
PASS |