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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 | -889.7238572 | -890.0786925 | 0.3548353 | 0.0000000 | 890.0786925 | ||||||
cm-1 | 3981.6 | 3639.4 | 342.3 | ||||||||
eV | -24210.617 | 0.494 | -24210.124 | -24220.273 | 0.451 | -24219.822 | 9.656 | 0.042 | 9.698 | 0.000 | 24220.273 |