Energy Conversion
This table converts between the different energy units you may find used by computational chemistry software. On the clusters you can also use the econv utility to convert between different energy units.
|
a.u. (Hartree) |
eV |
cm-1 |
kcal/mol |
kJ/mol |
K |
J |
Hz |
a.u. (Hartree) |
1 |
27.2107 |
219474.63 |
627.503 |
2625.5 |
315.777 |
43.60x10-19 |
6.57966x1015 |
eV |
|
1 |
8065.73 |
23.0609 |
96.4869 |
11604.9 |
1.60210x10-19 |
2.41804x1014 |
cm-1 |
|
|
1 |
0.00285911 |
0.0119627 |
1.42879 |
1.98630x10-23 |
2.99793x10 |
kcal/mol |
|
|
|
1 |
4.18400 |
503.228 |
6.95x10-21 |
1.04854x1013 |
kJ/mol |
|
|
|
|
1 |
120.274 |
1.66x10-21 |
2.50607x1013 |
K |
|
|
|
|
|
1 |
1.38054x10-23 |
2.08364x1010 |
J |
|
|
|
|
|
|
1 |
1.50930x1033 |