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 | -606.9865256 | -607.4371242 | 0.4505986 | 0.0000000 | 607.4371242 | ||||||
cm-1 | 1129.7 | 990.9 | 138.8 | ||||||||
eV | -16516.943 | 0.140 | -16516.803 | -16529.205 | 0.123 | -16529.082 | 12.261 | 0.017 | 12.279 | 0.000 | 16529.205 |