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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 | -169.4605443 | -169.8335973 | 0.3730530 | 0.0000000 | 169.8335973 | ||||||
cm-1 | 10495.3 | 10885.0 | -389.7 | ||||||||
eV | -4611.256 | 1.301 | -4609.955 | -4621.407 | 1.350 | -4620.058 | 10.151 | -0.048 | 10.103 | 0.000 | 4621.407 |