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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 | -130.0625911 | -130.4344010 | 0.3718099 | 0.0000000 | 130.4344010 | ||||||
cm-1 | 2917.9 | 2998.6 | -80.8 | ||||||||
eV | -3539.183 | 0.362 | -3538.821 | -3549.301 | 0.372 | -3548.929 | 10.117 | -0.010 | 10.107 | 0.000 | 3549.301 |