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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 | -7.7938262 | -8.0871446 | 0.2933184 | 0.0000000 | 8.0871446 | ||||||
cm-1 | 223.5 | 684.5 | -461.1 | ||||||||
eV | -212.081 | 0.028 | -212.053 | -220.062 | 0.085 | -219.978 | 7.982 | -0.057 | 7.924 | 0.000 | 220.062 |