标识

国际化学工程杂志
国际化学工程杂志/2008年/文章/标签3.

研究文章

76多氯面血嗪的DFT计算：它们的热力学功能和CL取代位置的含义

表3

B3LYP / 6-热力学参数 对于PCPZ。
分子
持续的
PZ. 93.9 398.9 575.69 2.15 1.67 1.54 0. 0. 0. 0. 0. 0.
1- 101.0 216.3. 416.30. 5.60 582.01 1.24 1.62 1.46 1 0. 0. 0. 0. 0.
2- 101.2 208.7 410.71 0.00 581.67 1.18 1.61 1.46 0. 1 0. 0. 0. 0.
1,2- 107.9 200.4 440.95 18.52 588.57 4.71 1.56 1.39 1 1 1 0. 0. 0.
1,3- 108.2 191.5 434.08 11.65 588.22 4.63 1.56 1.39 1 1 0. 1 0. 0.
1,4- 108.1. 198.1 437.34 14.92 588.44 4.65 1.56 1.39 2 0. 0. 0. 1 0.
1,6- 108.1. 196.6 435.79 13.37 588.40 4.66 1.56 1.39 2 0. 0. 0. 0. 0.
1,7- 108.3. 189.0 429.11 6.68 588.03 4.58 1.55 1.38 1 1 0. 0. 0. 0.
1,8- 108.2 189.2 429.03 6.60 588.06. 4.59 1.55 1.38 1 1 0. 0. 0. 0.
1,9- 108.1. 198.0 438.74 16.32 588.45 4.67 1.56 1.39 2 0. 0. 0. 0. 1
2,3- 108.0 195.4 438.28 15.85 588.24 4.64 1.56 1.38 0. 2 1 0. 0. 0.
2,7- 108.4 181.2 422.90 0.48 587.70. 4.51 1.55 1.38 0. 2 0. 0. 0. 0.
2,8- 108.3. 181.1 422.43 0.00 587.69 4.51 1.55 1.38 0. 2 0. 0. 0. 0.
1,2,3- 114.7 190.7 474.61 26.97 595.38 8.27 1.51 1.32 1 2 2 1 0. 0.
1,2,4- 115.0 184.9 467.91. 20.27 595.19. 8.17 1.51 1.32 2 1 1 1 1 0.
1,2,6- 115.0 181.3. 460.39 12.75 594.97 8.13 1.50 1.32 2 1 1 0. 0. 0.
1,2,7- 115.1. 173.6 453.76 6.12 594.59 8.04 1.50 1.31 1 2 1 0. 0. 0.
1,2,8- 115.1. 173.7 454.56 6.92 594.61 8.06 1.50 1.31 1 2 1 0. 0. 0.
1,2,9- 115.0 182.6 464.38 16.73 595.03 8.15 1.50 1.32 2 1 1 0. 0. 1
1,3,6- 115.3. 172.6 454.84 7.20 594.67 8.06 1.50 1.31 2 1 0. 1 0. 0.
1,3,7- 115.5 164.8 447.84 0.19 594.33 8.00 1.50 1.31 1 2 0. 1 0. 0.
1,3,8- 115.5 164.9 447.64 0.00 594.31 7.99 1.50 1.31 1 2 0. 1 0. 0.
1,3,9- 115.3. 173.6 457.51 9.86 594.70. 8.08 1.50 1.31 2 1 0. 1 0. 1
1,4,6- 115.2 180.4 461.27 13.63 594.95. 8.11 1.50 1.32 3. 0. 0. 0. 1 1
1,4,7- 115.4 171.5 450.72 3.07 594.53 8.01 1.50 1.31 2 1 0. 0. 1 0.
2,3,6- 115.1. 176.5 458.91 11.26 594.69 8.09 1.50 1.31 1 2 1 0. 0. 0.
2,3,7- 115.2 168.6 451.44 3.80 594.35. 8.01 1.49 1.30 0. 3. 1 0. 0. 0.
1,2,3,4- 121.4 187.7 511.64 37.59 602.62 11.92 1.46 1.26 2 2 3. 2 1 0.
1,2,3,6- 121.7 172.1 493.95 19.90 601.87 11.72 1.45 1.25 2 2 2 1 0. 0.
1,2,3,7- 122.0 164.3. 489.41 15.36 601.48 11.64 1.44 1.24 1 3. 2 1 0. 0.
1,2,3,8- 121.9 164.4 488.71. 14.66 601.49 11.63 1.44 1.24 1 3. 2 1 0. 0.
1,2,3,9- 121.8 173.3. 497.72 23.66 601.91 11.74 1.45 1.25 2 2 2 1 0. 1
1,2,4,6- 122.1. 167.6 492.05 17.99. 601.69 11.62 1.45 1.25 3. 1 1 1 1 1
1,2,4,7- 122.2 158.9 481.24 7.19 601.31 11.54 1.45 1.24 2 2 1 1 1 0.
1,2,4,8- 122.1. 158.9 481.76. 7.71 601.33 11.55 1.45 1.24 2 2 1 1 1 0.
1,2,4,9- 122.1. 167.7 491.84 17.78 601.74 11.64 1.45 1.25 3. 1 1 1 1 1
1,2,6,7- 121.9 166.3. 485.61 11.56 601.55 11.60 1.45 1.24 2 2 2 0. 0. 0.
1,2,6,8- 122.2 157.6 480.07 6.01 601.29 11.55 1.44 1.24 2 2 1 1 0. 0.
1,2,6,9- 122.1. 165.5 486.32 12.26 601.55 11.58 1.45 1.25 3. 1 1 0. 1 1
1,2,7,8- 122.0 161.5 484.21 10.15 601.29 11.56 1.44 1.24 1 3. 2 0. 0. 0.
1,2,7,9- 122.2 158.8 483.56. 9.51 601.29 11.55 1.44 1.24 2 2 1 1 0. 1
1,2,8,9- 121.8 167.6 490.32 16.26 601.61 11.62 1.45 1.24 2 2 2 0. 0. 1
1,3,6,8- 122.4 149.3. 474.06 0.00 600.99. 11.48 1.44 1.24 2 2 0. 2 0. 0.
1,3,6,9- 122.3. 157.0 480.35 6.29 601.24 11.51 1.45 1.24 3. 1 0. 1 1 1
1,3,7,8- 122.2 152.8 477.27 3.22 600.97 11.49 1.44 1.23 1 3. 1 1 0. 0.
1,3,7,9- 122.4 150.0 476.43 2.37 600.99. 11.49 1.44 1.24 2 2 0. 2 0. 1
1,4,6,9- 122.3. 164.7 487.84 13.79 601.51 11.55 1.45 1.25 4. 0. 0. 0. 2 2
1,4,7,8- 122.1. 159.6 480.73 6.68 601.22 11.52 1.44 1.24 2 2 1 0. 1 0.
2,3,7,8- 122.0 156.3. 480.52 6.47 600.99. 11.50 1.44 1.23 0. 4. 2 0. 0. 0.
1,2,3,4,6- 128.5 170.6 536.64 25.09 609.15 15.38 1.40 1.18 3. 2 3. 2 1 1
1,2,3,4,7-- 128.6 162.0 526.50 14.95 608.78 15.31 1.40 1.18 2 3. 3. 2 1 0.
1,2,3,6,7- 128.6 157.4 519.92 8.37 608.48 15.20. 1.39 1.17 2 3. 3. 1 0. 0.
1,2,3,6,8- 129.0 149.2 515.79 4.24 608.20 15.15 1.39 1.17 2 3. 2 2 0. 0.
1,2,3,6,9- 128.9 156.8 520.97 9.42 608.45 15.17 1.39 1.17 3. 2 2 1 1 1
1,2,3,7,8- 128.7 152.6 518.51 6.96 608.19. 15.15 1.39 1.17 1 4. 3. 1 0. 0.
1,2,3,7,9- 128.9 150.0 517.98 6.44 608.20 15.15 1.39 1.17 2 3. 2 2 0. 1
1,2,3,8,9- 128.7 158.6 523.53 11.99 608.50 15.21 1.39 1.17 2 3. 3. 1 0. 1
1,2,4,6,7- 128.9 153.1. 517.96 6.42 608.31 15.10 1.39 1.18 3. 2 2 1 1 1
1,2,4,6,8- 129.3. 144.6 512.53 0.98 608.04 15.06 1.39 1.17 3. 2 1 2 1 1
1,2,4,6,9- 129.2 152.4 518.64 7.10 608.29 15.08 1.40 1.18 4. 1 1 1 2 2
1,2,4,7,8- 129.0 147.3. 512.80. 1.25 608.02 15.06 1.39 1.17 2 3. 2 1 1 0.
1,2,4,7,9- 129.3. 144.7 511.55. 0.00 608.03 15.05 1.39 1.17 3. 2 1 2 1 1
1,2,4,8,9- 129.0 153.1. 518.28 6.74 608.34 15.12 1.39 1.18 3. 2 2 1 1 1
1,2,3,4,6,7- 135.4 156.3. 563.76 23.06 615.78 18.87 1.35 1.11 3. 3. 4. 2 1 1
1,2,3,4,6,8- 135.6 148.0 557.70. 17.00 615.51 18.82 1.34 1.11 3. 3. 3. 3. 1 1
1,2,3,4,6,9- 135.5 155.7 564.27 23.56 615.77 18.84 1.35 1.11 4. 2 3. 2 2 2
1,2,3,4,7,8- 135.3. 150.6 557.35 16.65 615.49 18.82 1.34 1.10 2 4. 4. 2 1 0.
1,2,3,6,7,8- 135.5 149.1. 557.52 16.82 615.39. 18.80 1.34 1.10 2 4. 4. 2 0. 0.
1,2,3,6,7,9- 135.7 144.6 540.70. 0.00 615.24 18.71 1.34 1.10 3. 3. 3. 2 1 1
1,2,3,8,8,9- 135.6 144.8 553.46 12.76 615.24 18.70 1.34 1.11 3. 3. 3. 2 1 1
1,2,3,7,8,9- 135.3. 150.0 558.88 18.18 615.41 18.80 1.34 1.10 2 4. 4. 2 0. 1
1,2,4,6,7,9- 136.0 140.4 550.28 9.58 615.12 18.62 1.34 1.11 4. 2 2 2 2 2
1,2,4,6,8,9- 135.9 140.4 549.89 9.19 615.10 18.61 1.34 1.11 4. 2 2 2 2 2
1,2,3,4,6,7,8- 142.1 148.2 599.58 4.08 622.73 22.48 1.29 1.04 3. 4. 5. 3. 1 1
1,2,3,4,6,7,9- 142.4 143.8 595.49 0.00 622.59 22.39 1.29 1.04 4. 3. 4. 3. 2 2
1,2,3,4,6,7,8,9- 148.7 147.4 641.63 630.04 26.15 1.24 0.98 4. 4. 6. 4. 2 2
从 [19.]。

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