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diphosphane/freq.com Secret

Created July 17, 2020 14:55
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freq.com
# B3LYP/def2TZVPP opt freq
benzene opt & freq at b3lyp/def2tzvpp
0 1
C 1.20809735 0.69749533 -0.00000000
C 0.00000000 1.39499067 -0.00000000
C -1.20809735 0.69749533 -0.00000000
C -1.20809735 -0.69749533 -0.00000000
C 0.00000000 -1.39499067 -0.00000000
C 1.20809735 -0.69749533 -0.00000000
H 2.16038781 1.24730049 -0.00000000
H 0.00000000 2.49460097 -0.00000000
H -2.16038781 1.24730049 -0.00000000
H -2.16038781 -1.24730049 -0.00000000
H 0.00000000 -2.49460097 -0.00000000
H 2.16038781 -1.24730049 -0.00000000
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