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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 | -290.9331216 | -291.2271838 | 0.2940622 | 0.0000000 | 291.2271838 | ||||||
cm-1 | 4696.5 | 4505.7 | 190.9 | ||||||||
eV | -7916.693 | 0.582 | -7916.111 | -7924.695 | 0.559 | -7924.136 | 8.002 | 0.024 | 8.026 | 0.000 | 7924.695 |