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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 | -2690.7474939 | -2691.1192684 | 0.3717746 | 0.0000000 | 2691.1192684 | ||||||
cm-1 | 261.4 | 286.9 | -25.5 | ||||||||
eV | -73218.963 | 0.032 | -73218.931 | -73229.079 | 0.036 | -73229.044 | 10.117 | -0.003 | 10.113 | 0.000 | 73229.079 |