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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 | -14.8030781 | -14.9925697 | 0.1894916 | 0.0000000 | 14.9925697 | ||||||
cm-1 | 118.1 | 165.0 | -46.9 | ||||||||
eV | -402.812 | 0.015 | -402.798 | -407.969 | 0.020 | -407.948 | 5.156 | -0.006 | 5.151 | 0.000 | 407.969 |