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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 | -75.3019118 | -75.7030737 | 0.4011619 | 0.0000000 | 75.7030737 | ||||||
cm-1 | 684.9 | 932.1 | -247.2 | ||||||||
eV | -2049.069 | 0.085 | -2048.984 | -2059.985 | 0.116 | -2059.870 | 10.916 | -0.031 | 10.886 | 0.000 | 2059.985 |