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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 | -455.1698179 | -455.5964882 | 0.4266703 | 0.0000000 | 455.5964882 | ||||||
cm-1 | 1313.1 | 1566.5 | -253.4 | ||||||||
eV | -12385.801 | 0.163 | -12385.638 | -12397.411 | 0.194 | -12397.217 | 11.610 | -0.031 | 11.579 | 0.000 | 12397.411 |