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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 | -75.3787454 | -75.7934151 | 0.4146697 | 0.0000000 | 75.7934151 | ||||||
cm-1 | 635.2 | 911.1 | -275.9 | ||||||||
eV | -2051.160 | 0.079 | -2051.081 | -2062.444 | 0.113 | -2062.331 | 11.284 | -0.034 | 11.250 | 0.000 | 2062.444 |