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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 | -0.6012481 | -1.1648994 | 0.5636513 | 0.0000000 | 1.1648994 | ||||||
cm-1 | 1194.3 | 2174.6 | -980.3 | ||||||||
eV | -16.361 | 0.148 | -16.213 | -31.699 | 0.270 | -31.429 | 15.338 | -0.122 | 15.216 | 0.000 | 31.699 |