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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 | -957.4931070 | -957.7914238 | 0.2983168 | 0.0000000 | 957.7914238 | ||||||
cm-1 | 3752.6 | 3370.3 | 382.3 | ||||||||
eV | -26054.712 | 0.465 | -26054.247 | -26062.830 | 0.418 | -26062.412 | 8.118 | 0.047 | 8.165 | 0.000 | 26062.830 |