10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-26 14:23:42 +01:00
QUESTDB_website/static/data/structures/QUEST3/diacetylene.xyz

8 lines
388 B
Plaintext

6
^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.68500773
C 0.00000000 0.00000000 -0.68500773
C 0.00000000 0.00000000 1.89682740
C 0.00000000 0.00000000 -1.89682740
H 0.00000000 0.00000000 2.95779899
H 0.00000000 0.00000000 -2.95779899