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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 | -953.9523788 | -954.2803820 | 0.3280032 | 0.0000000 | 954.2803820 | ||||||
cm-1 | 3585.8 | 3230.7 | 355.2 | ||||||||
eV | -25958.364 | 0.445 | -25957.920 | -25967.290 | 0.401 | -25966.889 | 8.925 | 0.044 | 8.969 | 0.000 | 25967.290 |