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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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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -94.1847119 | -94.5457365 | 0.3610246 | 0.0000000 | 94.5457365 | ||||||
cm-1 | 7599.9 | 8412.5 | -812.5 | ||||||||
eV | -2562.896 | 0.942 | -2561.954 | -2572.720 | 1.043 | -2571.677 | 9.824 | -0.101 | 9.723 | 0.000 | 2572.720 |