mirror of
https://github.com/pfloos/quack
synced 2024-11-05 13:43:51 +01:00
14 lines
757 B
Plaintext
14 lines
757 B
Plaintext
|
12
|
||
|
|
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
|
||
|
|
C 1.43654376 0.00000000 0.00000000
|
||
|
|
C -1.43654376 0.00000000 0.00000000
|
||
|
|
C 0.67018012 1.26325165 0.00000000
|
||
|
|
C 0.67018012 -1.26325165 0.00000000
|
||
|
|
C -0.67018012 1.26325165 0.00000000
|
||
|
|
C -0.67018012 -1.26325165 0.00000000
|
||
|
|
O 2.65968513 0.00000000 0.00000000
|
||
|
|
O -2.65968513 0.00000000 0.00000000
|
||
|
|
H 1.25530716 2.17131386 0.00000000
|
||
|
|
H 1.25530716 -2.17131386 0.00000000
|
||
|
|
H -1.25530716 2.17131386 0.00000000
|
||
|
|
H -1.25530716 -2.17131386 0.00000000
|