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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 | -240.4840306 | -240.7675206 | 0.2834900 | 0.0000000 | 240.7675206 | ||||||
cm-1 | 3453.2 | 4801.3 | -1348.1 | ||||||||
eV | -6543.903 | 0.428 | -6543.475 | -6551.617 | 0.595 | -6551.022 | 7.714 | -0.167 | 7.547 | 0.000 | 6551.617 |