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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 | -149.8692539 | -150.3283752 | 0.4591213 | 0.0000000 | 150.3283752 | ||||||
cm-1 | 973.0 | 780.0 | 193.1 | ||||||||
eV | -4078.150 | 0.121 | -4078.029 | -4090.643 | 0.097 | -4090.546 | 12.493 | 0.024 | 12.517 | 0.000 | 4090.643 |