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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 | -890.3656936 | -890.7049596 | 0.3392660 | 0.0000000 | 890.7049596 | ||||||
cm-1 | 3937.6 | 3596.9 | 340.7 | ||||||||
eV | -24228.083 | 0.488 | -24227.594 | -24237.315 | 0.446 | -24236.869 | 9.232 | 0.042 | 9.274 | 0.000 | 24237.315 |