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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 | -364.3037240 | -364.7250319 | 0.4213079 | 0.0000000 | 364.7250319 | ||||||
cm-1 | 554.1 | 607.3 | -53.2 | ||||||||
eV | -9913.208 | 0.069 | -9913.140 | -9924.673 | 0.075 | -9924.598 | 11.464 | -0.007 | 11.458 | 0.000 | 9924.673 |