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58.8 (44.0, 30.2) 55.7 59.8 (64.6, 40.4) 58.1 54.9 (41.1, 26.9)

B3LYP/6-31+G** MPW1PW91/6-31+G** MP2/6-31+G** B3LYP/aug-cc-pVDZ MPW1PW91/aug-cc-Pvdz 括弧內數字代表 S-T gap. 58.8 (44.0, 30.2) 55.7 59.8 (64.6, 40.4) 58.1 54.9 (41.1, 26.9). 61.7 (69.9, 29.8) 53.4 62.8 (73.9, 34.9) 60.8 52.1 (69.8, 29.2). 76.2 (66.3, 42.6) 68.9 65.5 (89.6, 57.4) 75.1

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58.8 (44.0, 30.2) 55.7 59.8 (64.6, 40.4) 58.1 54.9 (41.1, 26.9)

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  1. B3LYP/6-31+G** MPW1PW91/6-31+G** MP2/6-31+G** B3LYP/aug-cc-pVDZ MPW1PW91/aug-cc-Pvdz 括弧內數字代表S-T gap 58.8 (44.0, 30.2) 55.7 59.8 (64.6, 40.4) 58.1 54.9 (41.1, 26.9) 61.7 (69.9, 29.8) 53.4 62.8 (73.9, 34.9) 60.8 52.1 (69.8, 29.2) 76.2 (66.3, 42.6) 68.9 65.5 (89.6, 57.4) 75.1 67.1 (65.7, 43.7)

  2. B3LYP/6-31+G** MPW1PW91/6-31+G** MP2/6-31+G** B3LYP/aug-cc-pVDZ MPW1PW91/aug-cc-pVDZ 括弧內數字代表S-T gap 130.5 (56.4, 5.7) 115.4 138.0 (31.1, 11.2) 128.6 112.1 (50.2, 13.1) 77.5 (57.8, 10.4) 70.4 75.2 (68.1, 20.2) 75.6 68.1 (63.9, 9.7)

  3. C6H → C2 + C4H

  4. S T MP2/6-31+G** B3LYP/6-31+G** MPW1PW91/aug-cc-pVDZ

  5. S T MP2/6-31+G** B3LYP/6-31+G** MPW1PW91/aug-cc-pVDZ

  6. S T MP2/6-31+G** B3LYP/6-31+G** MPW1PW91/aug-cc-pVDZ

  7. S T MP2/6-31+G** B3LYP/6-31+G** MPW1PW91/aug-cc-pVDZ

  8. S T MP2/6-31+G** B3LYP/6-31+G** MPW1PW91/aug-cc-pVDZ

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