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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 | -169.4013819 | -169.7806603 | 0.3792784 | 0.0000000 | 169.7806603 | ||||||
cm-1 | 10463.8 | 10853.1 | -389.3 | ||||||||
eV | -4609.646 | 1.297 | -4608.349 | -4619.967 | 1.346 | -4618.621 | 10.321 | -0.048 | 10.272 | 0.000 | 4619.967 |