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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 | -75.3030255 | -75.6800704 | 0.3770449 | 0.0000000 | 75.6800704 | ||||||
cm-1 | 643.9 | 879.1 | -235.2 | ||||||||
eV | -2049.100 | 0.080 | -2049.020 | -2059.359 | 0.109 | -2059.250 | 10.260 | -0.029 | 10.231 | 0.000 | 2059.359 |