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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 | -75.2833760 | -75.6508002 | 0.3674242 | 0.0000000 | 75.6508002 | ||||||
cm-1 | 663.9 | 904.5 | -240.5 | ||||||||
eV | -2048.565 | 0.082 | -2048.483 | -2058.563 | 0.112 | -2058.451 | 9.998 | -0.030 | 9.968 | 0.000 | 2058.563 |