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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 | -150.5098851 | -150.9177054 | 0.4078203 | 0.0000000 | 150.9177054 | ||||||
cm-1 | 2776.5 | 3030.7 | -254.1 | ||||||||
eV | -4095.582 | 0.344 | -4095.238 | -4106.680 | 0.376 | -4106.304 | 11.097 | -0.032 | 11.066 | 0.000 | 4106.680 |