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30
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62149087617
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MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J, version 2002. 6
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MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J., version 2002. 6.
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31
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62149117768
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62149147920
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34
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62149120443
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CAS(16,16)/cc-pVTZ calculation: Total energy:-335.705019 a.u. Active space: 10 a' and 6 a MOs. Natural occupancies: 1.980 (a), 1.977 (a'), 1.973 (a), 1.969 (a'), 1.960 (a'), 1.956 (a), 1.950 (a'), 1.913 (a, HOMO), 0.116 (a, LUMO), 0.057 (a), 0.047 (a'), 0.040 (a'), 0.028 (a'), 0.022 (a'), 0.006 (a'), 0.005 (a').
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CAS(16,16)/cc-pVTZ calculation: Total energy:-335.705019 a.u. Active space: 10 a' and 6 a" MOs. Natural occupancies: 1.980 (a"), 1.977 (a'), 1.973 (a"), 1.969 (a'), 1.960 (a'), 1.956 (a"), 1.950 (a'), 1.913 (a", HOMO), 0.116 (a", LUMO), 0.057 (a"), 0.047 (a'), 0.040 (a'), 0.028 (a'), 0.022 (a'), 0.006 (a'), 0.005 (a').
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35
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0011667757
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2N-OH 1.446 Å), calculated in this work (B3LYP/6-311++G(2d,2p)) , using Gordy's rule: Gordy, W. J. Phys. Chem. 1947, 15, 305.
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2N-OH 1.446 Å), calculated in this work (B3LYP/6-311++G(2d,2p)) , using Gordy's rule: Gordy, W. J. Phys. Chem. 1947, 15, 305.
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36
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62149142269
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Calculated structure of 1 at the B3LYP/6-311++G(2d,2p) level: N2-O6 = 1.215, O1-N2 = 1.460, N2-C3 = 1.325, C3-C4 = 1.409, C4-N5 = 1.303, N5-O1 = 1.364, C3-H7 = 1.073, C4-H8 = 1.077, O1N206 = 118.6,O1N2C3 = 105.8 N2C3C4 = 107.4, C3C4N5 = 111.7, C4N501 = 107.0, C4C3H7 = 132.3, C3C4H8 = 128.0; total energy = -337.317075 au; dipole moment= 4.01 D; rotational constants: A = 9.7909, B = 4.0298, C = 2.8548 GHz.
-
Calculated structure of 1 at the B3LYP/6-311++G(2d,2p) level: N2-O6 = 1.215, O1-N2 = 1.460, N2-C3 = 1.325, C3-C4 = 1.409, C4-N5 = 1.303, N5-O1 = 1.364, C3-H7 = 1.073, C4-H8 = 1.077, O1N206 = 118.6,O1N2C3 = 105.8 N2C3C4 = 107.4, C3C4N5 = 111.7, C4N501 = 107.0, C4C3H7 = 132.3, C3C4H8 = 128.0; total energy = -337.317075 au; dipole moment= 4.01 D; rotational constants: A = 9.7909, B = 4.0298, C = 2.8548 GHz.
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BDSHRT is obtained as an average of the Gordy bond orders minus 1, and multiplied by 100.
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BDSHRT is obtained as an average of the Gordy bond orders minus 1, and multiplied by 100.
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