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quantum_package/tests/methane.xyz
2015-03-18 11:38:55 +01:00

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methane molecule (in ångströms)
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000