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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 | -75.0469294 | -75.4595772 | 0.4126479 | 0.0000000 | 75.4595772 | ||||||
cm-1 | 542.2 | 903.8 | -361.6 | ||||||||
eV | -2042.131 | 0.067 | -2042.064 | -2053.360 | 0.112 | -2053.247 | 11.229 | -0.045 | 11.184 | 0.000 | 2053.360 |