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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 | -398.3564922 | -398.7377877 | 0.3812955 | 0.0000000 | 398.7377877 | ||||||
cm-1 | 1250.3 | 1323.7 | -73.5 | ||||||||
eV | -10839.831 | 0.155 | -10839.676 | -10850.207 | 0.164 | -10850.043 | 10.376 | -0.009 | 10.366 | 0.000 | 10850.207 |