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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 | -112.7874804 | -113.3054801 | 0.5179997 | 0.0000000 | 113.3054801 | ||||||
cm-1 | 1123.0 | 1079.7 | 43.3 | ||||||||
eV | -3069.103 | 0.139 | -3068.964 | -3083.199 | 0.134 | -3083.065 | 14.095 | 0.005 | 14.101 | 0.000 | 3083.199 |