Input 11-dftbplus_ehrenfest.01-benzene.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run intel_autotools: [intel2023a-serial]

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
Compare to other inputs