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 | -213.1119742 | -213.5496609 | 0.4376867 | 0.0000000 | 213.5496609 | ||||||
cm-1 | 3972.7 | 4402.3 | -429.6 | ||||||||
eV | -5799.072 | 0.493 | -5798.579 | -5810.982 | 0.546 | -5810.436 | 11.910 | -0.053 | 11.857 | 0.000 | 5810.982 |