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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 | -174.7890248 | -175.2593614 | 0.4703367 | 0.0000000 | 175.2593614 | ||||||
cm-1 | 1470.9 | 1666.3 | -195.4 | ||||||||
eV | -4756.251 | 0.182 | -4756.069 | -4769.050 | 0.207 | -4768.843 | 12.799 | -0.024 | 12.774 | 0.000 | 4769.050 |