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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 | -14.9534387 | -15.2615381 | 0.3080994 | 0.0000000 | 15.2615381 | ||||||
cm-1 | 1076.5 | 981.2 | 95.2 | ||||||||
eV | -406.904 | 0.133 | -406.770 | -415.288 | 0.122 | -415.166 | 8.384 | 0.012 | 8.396 | 0.000 | 415.288 |