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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 | -243.3342784 | -243.7085847 | 0.3743064 | 0.0000000 | 243.7085847 | ||||||
cm-1 | 2958.0 | 3924.8 | -966.8 | ||||||||
eV | -6621.462 | 0.367 | -6621.096 | -6631.648 | 0.487 | -6631.161 | 10.185 | -0.120 | 10.066 | 0.000 | 6631.648 |