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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 | -957.5911314 | -957.8876776 | 0.2965462 | 0.0000000 | 957.8876776 | ||||||
cm-1 | 3727.5 | 3392.9 | 334.6 | ||||||||
eV | -26057.380 | 0.462 | -26056.918 | -26065.449 | 0.421 | -26065.029 | 8.069 | 0.041 | 8.111 | 0.000 | 26065.449 |