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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 | -952.6407847 | -952.9480140 | 0.3072293 | 0.0000000 | 952.9480140 | ||||||
cm-1 | 3541.2 | 3247.1 | 294.1 | ||||||||
eV | -25922.674 | 0.439 | -25922.235 | -25931.034 | 0.403 | -25930.632 | 8.360 | 0.036 | 8.397 | 0.000 | 25931.034 |