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16 lines
877 B
Plaintext
16 lines
877 B
Plaintext
14
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Nitrobenzene,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.17843736
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C 1.21534572 0.00000000 0.48757402
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C -1.21534572 0.00000000 0.48757402
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C 0.00000000 0.00000000 2.57088310
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C 1.20783156 0.00000000 1.87729263
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C -1.20783156 0.00000000 1.87729263
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N 0.00000000 0.00000000 -1.64801213
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O -1.08733304 0.00000000 -2.21246453
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O 1.08733304 0.00000000 -2.21246453
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H 2.12913052 0.00000000 -0.07815867
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H -2.12913052 0.00000000 -0.07815867
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H 2.14118233 0.00000000 2.41510435
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H -2.14118233 0.00000000 2.41510435
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H 0.00000000 0.00000000 3.64843586 |