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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 | -75.3137498 | -75.7607935 | 0.4470437 | 0.0000000 | 75.7607935 | ||||||
cm-1 | 668.3 | 894.0 | -225.8 | ||||||||
eV | -2049.391 | 0.083 | -2049.309 | -2061.556 | 0.111 | -2061.445 | 12.165 | -0.028 | 12.137 | 0.000 | 2061.556 |