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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 | -62.1250803 | -62.5197077 | 0.3946273 | 0.0000000 | 62.5197077 | ||||||
cm-1 | 778.1 | 540.2 | 237.9 | ||||||||
eV | -1690.509 | 0.096 | -1690.413 | -1701.248 | 0.067 | -1701.181 | 10.738 | 0.029 | 10.768 | 0.000 | 1701.248 |