mirror of
https://github.com/pfloos/quack
synced 2024-11-08 23:23:59 +01:00
12 lines
636 B
Plaintext
12 lines
636 B
Plaintext
|
10
|
||
|
|
Thioacetone,^1A_1,CC3,aug-cc-pVTZ
|
||
|
|
C 0.00000000 0.00000000 0.36235955
|
||
|
|
C 0.00000000 1.26230829 1.16781524
|
||
|
|
C 0.00000000 -1.26230829 1.16781524
|
||
|
|
S 0.00000000 0.00000000 -1.26960357
|
||
|
|
H 0.00000000 2.14109996 0.52965672
|
||
|
|
H 0.00000000 -2.14109996 0.52965672
|
||
|
|
H 0.87787737 1.28379569 1.81884557
|
||
|
|
H -0.87787737 1.28379569 1.81884557
|
||
|
|
H 0.87787737 -1.28379569 1.81884557
|
||
|
|
H -0.87787737 -1.28379569 1.81884557
|