Ec/geometries/pyrrole.xyz

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2021-06-21 14:02:06 +02:00
10
Pyrrole,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.12145687 0.33167012
C 0.00000000 -1.12145687 0.33167012
C 0.00000000 0.71210775 -0.98166028
C 0.00000000 -0.71210775 -0.98166028
N 0.00000000 0.00000000 1.11621673
H 0.00000000 0.00000000 2.11807071
H 0.00000000 2.10426476 0.76640842
H 0.00000000 -2.10426476 0.76640842
H 0.00000000 1.35853844 -1.84067536
H 0.00000000 -1.35853844 -1.84067536