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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 | -473.2833053 | -473.6396824 | 0.3563771 | 0.0000000 | 473.6396824 | ||||||
cm-1 | 2452.7 | 2599.4 | -146.8 | ||||||||
eV | -12878.694 | 0.304 | -12878.390 | -12888.391 | 0.322 | -12888.069 | 9.698 | -0.018 | 9.679 | 0.000 | 12888.391 |