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HF | −4.49 | −0.90 | −0.37 | 1.00 | −0.09 | 1.54 | −5.50 | 3.49 | −0.48 | 105.35 | 99.77 |
B3LYP | −1.57 | −0.24 | −0.62 | −1.72 | −13.08 | 5.80 | −8.71 | 4.16 | 1.09 | 511.67 | 489.88 |
B3PW91 | −1.25 | −0.24 | −0.50 | −1.12 | −13.10 | 5.99 | −9.01 | 3.97 | 0.43 | 521.97 | 499.87 |