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chemdig rzepa example_xyz Structure 6a, DFT, B3LYP, 6-31G(d), Transition mode, author C.Conesa
C -0.4697  0.3029 -0.8452
C  1.6890  0.3905  0.3540
C  1.6678  1.3574 -0.8016
C  0.4618  1.4047 -1.3980
H -0.0018 -0.7292 -1.1224
H  2.5430  1.9817 -1.0202
H  0.0629  2.1406 -2.1001
N  2.4386 -0.7326  0.3247
O  3.4824 -0.6489 -0.3557
O  2.1007 -1.7333  1.0042
C  0.4696  0.3029  0.8452
C -1.6890  0.3905 -0.3540
C -1.6678  1.3574  0.8016
C -0.4619  1.4047  1.3980
H  0.0016 -0.7292  1.1225
H -2.5430  1.9817  1.0201
H -0.0629  2.1406  2.1001
N -2.4386 -0.7327 -0.3247
O -3.4823 -0.6489  0.3557
O -2.1006 -1.7334 -1.0041