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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 | -433.0883019 | -433.4695880 | 0.3812862 | 0.0000000 | 433.4695880 | ||||||
cm-1 | 661.9 | 603.8 | 58.1 | ||||||||
eV | -11784.932 | 0.082 | -11784.850 | -11795.307 | 0.075 | -11795.232 | 10.375 | 0.007 | 10.383 | 0.000 | 11795.307 |