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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -93.4570415 | -93.6954896 | 0.2384481 | -93.3822138 | 0.3132758 | ||||||
cm-1 | 5812.6 | 5506.4 | 306.2 | ||||||||
eV | -2543.095 | 0.721 | -2542.375 | -2549.584 | 0.683 | -2548.901 | 6.489 | 0.038 | 6.526 | -2541.059 | 8.525 |
Hartrees | -93.4570415 | -93.6954896 | 0.2384481 | -93.3942824 | 0.3012072 | ||||||
cm-1 | 5812.6 | 5506.4 | 306.2 | ||||||||
eV | -2543.095 | 0.721 | -2542.375 | -2549.584 | 0.683 | -2548.901 | 6.489 | 0.038 | 6.526 | -2541.388 | 8.196 |