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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 | -130.0234516 | -130.3928303 | 0.3693787 | 0.0000000 | 130.3928303 | ||||||
cm-1 | 2980.4 | 3036.3 | -55.9 | ||||||||
eV | -3538.118 | 0.370 | -3537.749 | -3548.169 | 0.376 | -3547.793 | 10.051 | -0.007 | 10.044 | 0.000 | 3548.169 |