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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 | -115.7141238 | -116.0308545 | 0.3167307 | 0.0000000 | 116.0308545 | ||||||
cm-1 | 9047.4 | 8623.0 | 424.4 | ||||||||
eV | -3148.741 | 1.122 | -3147.620 | -3157.360 | 1.069 | -3156.291 | 8.619 | 0.053 | 8.671 | 0.000 | 3157.360 |