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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 | -170.4078722 | -170.7865043 | 0.3786321 | 0.0000000 | 170.7865043 | ||||||
cm-1 | 10365.8 | 10721.8 | -356.1 | ||||||||
eV | -4637.034 | 1.285 | -4635.749 | -4647.337 | 1.329 | -4646.008 | 10.303 | -0.044 | 10.259 | 0.000 | 4647.337 |