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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 | -118.2171450 | -117.9165240 | -0.3006209 | 0.0000000 | 117.9165240 | ||||||
cm-1 | 18516.8 | 16751.9 | 1764.9 | ||||||||
eV | -3216.852 | 2.296 | -3214.556 | -3208.672 | 2.077 | -3206.595 | -8.180 | 0.219 | -7.961 | 0.000 | 3208.672 |