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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 | -957.6022264 | -957.9007112 | 0.2984849 | 0.0000000 | 957.9007112 | ||||||
cm-1 | 3681.6 | 3347.4 | 334.2 | ||||||||
eV | -26057.682 | 0.456 | -26057.225 | -26065.804 | 0.415 | -26065.389 | 8.122 | 0.041 | 8.164 | 0.000 | 26065.804 |