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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 | -110.1254684 | -110.3485894 | 0.2231209 | 0.0000000 | 110.3485894 | ||||||
cm-1 | 10497.5 | 10841.9 | -344.4 | ||||||||
eV | -2996.666 | 1.302 | -2995.365 | -3002.738 | 1.344 | -3001.394 | 6.071 | -0.043 | 6.029 | 0.000 | 3002.738 |