benchmarks N2minimal

FCI benchmarks for hydrides

Molecules

N2 0.9, energy = -107.293075768244 N2 1, energy = -107.549300957545 N2 1.1, energy = -107.654122447388 N2 1.2, energy = -107.677339748944 N2 1.3, energy = -107.659369665074 N2 1.4, energy = -107.623174177817 N2 1.5, energy = -107.581634921936 N2 1.6, energy = -107.542085765786 N2 1.7, energy = -107.508728727378 N2 1.8, energy = -107.483457350427 N2 1.9, energy = -107.46611285376 N2 2, energy = -107.455155597548 N, energy = -53.7190101624852

Reactions

N2 0.9: N2 0.9 -> 2N, energy = -0.14494455672640072

N2 1: N2 1 -> 2N, energy = 0.11128063257460497

N2 1.1: N2 1.1 -> 2N, energy = 0.21610212241760962

N2 1.2: N2 1.2 -> 2N, energy = 0.23931942397359762

N2 1.3: N2 1.3 -> 2N, energy = 0.2213493401036004

N2 1.4: N2 1.4 -> 2N, energy = 0.1851538528466108

N2 1.5: N2 1.5 -> 2N, energy = 0.1436145969656053

N2 1.6: N2 1.6 -> 2N, energy = 0.10406544081560298

N2 1.7: N2 1.7 -> 2N, energy = 0.0707084024076039

N2 1.8: N2 1.8 -> 2N, energy = 0.045437025456607216

N2 1.9: N2 1.9 -> 2N, energy = 0.02809252878959967

N2 2: N2 2 -> 2N, energy = 0.01713527257760461