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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 | -890.0022321 | -890.3813705 | 0.3791384 | 0.0000000 | 890.3813705 | ||||||
cm-1 | 3385.8 | 3033.2 | 352.5 | ||||||||
eV | -24218.192 | 0.420 | -24217.773 | -24228.509 | 0.376 | -24228.133 | 10.317 | 0.044 | 10.361 | 0.000 | 24228.509 |