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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 | -897.0169230 | -897.4065805 | 0.3896575 | 0.0000000 | 897.4065805 | ||||||
cm-1 | 3541.3 | 2906.8 | 634.5 | ||||||||
eV | -24409.072 | 0.439 | -24408.633 | -24419.675 | 0.360 | -24419.315 | 10.603 | 0.079 | 10.682 | 0.000 | 24419.675 |