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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 | -2581.5311982 | -2581.8658428 | 0.3346446 | 0.0000000 | 2581.8658428 | ||||||
cm-1 | 123.3 | 256.1 | -132.8 | ||||||||
eV | -70247.036 | 0.015 | -70247.021 | -70256.143 | 0.032 | -70256.111 | 9.106 | -0.016 | 9.090 | 0.000 | 70256.143 |