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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 | -362.4500734 | -362.8596335 | 0.4095602 | 0.0000000 | 362.8596335 | ||||||
cm-1 | 560.8 | 623.4 | -62.6 | ||||||||
eV | -9862.768 | 0.070 | -9862.699 | -9873.913 | 0.077 | -9873.835 | 11.145 | -0.008 | 11.137 | 0.000 | 9873.913 |