mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
Mickaël Véril
9cdb57208f
Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error!
23 lines
1.2 KiB
Plaintext
23 lines
1.2 KiB
Plaintext
20
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Dimethylaniline,^1A_1,CCSD(T),cc-pVTZ
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C 0.00000000 0.00000000 2.59131130
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C 1.19437570 0.00000000 1.87931183
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C -1.19437570 0.00000000 1.87931183
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C 1.20341586 0.00000000 0.49129817
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C -1.20341586 0.00000000 0.49129817
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C 0.00000000 0.00000000 -0.23598784
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C 1.24959519 0.00000000 -2.32665996
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C -1.24959519 0.00000000 -2.32665996
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N 0.00000000 0.00000000 -1.60825836
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H 2.14804803 0.00000000 -0.02298998
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H -2.14804803 0.00000000 -0.02298998
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H 2.13613345 0.00000000 2.40538502
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H -2.13613345 0.00000000 2.40538502
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H 0.00000000 0.00000000 3.66801827
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H 1.04258710 0.00000000 -3.39201062
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H -1.04258710 0.00000000 -3.39201062
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H 1.85106452 -0.88348965 -2.09853161
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H 1.85106452 0.88348965 -2.09853161
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H -1.85106452 0.88348965 -2.09853161
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H -1.85106452 -0.88348965 -2.09853161
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