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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 | -127.7878742 | -128.1128164 | 0.3249422 | 0.0000000 | 128.1128164 | ||||||
cm-1 | 841.3 | 788.7 | 52.6 | ||||||||
eV | -3477.285 | 0.104 | -3477.181 | -3486.127 | 0.098 | -3486.029 | 8.842 | 0.007 | 8.849 | 0.000 | 3486.127 |