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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 | -75.6500268 | -76.0470120 | 0.3969852 | 0.0000000 | 76.0470120 | ||||||
cm-1 | 4033.6 | 4601.9 | -568.3 | ||||||||
eV | -2058.542 | 0.500 | -2058.042 | -2069.344 | 0.571 | -2068.774 | 10.803 | -0.070 | 10.732 | 0.000 | 2069.344 |