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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 | -153.7768671 | -154.2210789 | 0.4442119 | 0.0000000 | 154.2210789 | ||||||
cm-1 | 795.0 | 565.5 | 229.4 | ||||||||
eV | -4184.481 | 0.099 | -4184.383 | -4196.569 | 0.070 | -4196.499 | 12.088 | 0.028 | 12.116 | 0.000 | 4196.569 |