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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -14,7 +14,7 @@ attributes ADF DALTON FChk
1414`charge `_ √ √ √ √ T/D √ √ √ √ √ √ T/D √ √ √ √ √ √
1515`coreelectrons `_ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
1616`dispersionenergies `_ T/D √ T/D √ T/D T/D √ T/D T/D T/D T/D T/D √ √ √ √ T/D T/D
17- `enthalpy `_ T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D T/D √ T/D √ T/D √
17+ `enthalpy `_ T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D √
1818`entropy `_ √ T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D T/D
1919`etdips `_ T/D T/D √ T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D √ T/D
2020`etenergies `_ √ √ √ √ T/D T/D √ √ T/D T/D T/D T/D √ √ T/D √ √ T/D
@@ -28,7 +28,7 @@ attributes ADF DALTON FChk
2828`fooverlaps `_ √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
2929`fragnames `_ √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
3030`frags `_ √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
31- `freeenergy `_ T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D T/D √ T/D √ T/D √
31+ `freeenergy `_ T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D √
3232`gbasis `_ T/D √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ T/D T/D
3333`geotargets `_ √ √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ √ T/D
3434`geovalues `_ √ √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ √ T/D
Original file line number Diff line number Diff line change 9999< a class ="reference external " href ="data_notes.html#charge "> charge</ a > √ √ √ √ T/D √ √ √ √ √ √ T/D √ √ √ √ √ √
100100< a class ="reference external " href ="data_notes.html#coreelectrons "> coreelectrons</ a > √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √ √
101101< a class ="reference external " href ="data_notes.html#dispersionenergies "> dispersionenergies</ a > T/D √ T/D √ T/D T/D √ T/D T/D T/D T/D T/D √ √ √ √ T/D T/D
102- < a class ="reference external " href ="data_notes.html#enthalpy "> enthalpy</ a > T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D T/D √ T/D √ T/D √
102+ < a class ="reference external " href ="data_notes.html#enthalpy "> enthalpy</ a > T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D √
103103< a class ="reference external " href ="data_notes.html#entropy "> entropy</ a > √ T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D T/D
104104< a class ="reference external " href ="data_notes.html#etdips "> etdips</ a > T/D T/D √ T/D T/D T/D √ T/D T/D T/D T/D T/D T/D T/D T/D T/D √ T/D
105105< a class ="reference external " href ="data_notes.html#etenergies "> etenergies</ a > √ √ √ √ T/D T/D √ √ T/D T/D T/D T/D √ √ T/D √ √ T/D
113113< a class ="reference external " href ="data_notes.html#fooverlaps "> fooverlaps</ a > √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
114114< a class ="reference external " href ="data_notes.html#fragnames "> fragnames</ a > √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
115115< a class ="reference external " href ="data_notes.html#frags "> frags</ a > √ N/A T/D N/A T/D N/A N/A N/A N/A T/D T/D T/D N/A N/A N/A N/A T/D T/D
116- < a class ="reference external " href ="data_notes.html#freeenergy "> freeenergy</ a > T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D T/D √ T/D √ T/D √
116+ < a class ="reference external " href ="data_notes.html#freeenergy "> freeenergy</ a > T/D T/D T/D √ T/D T/D √ T/D T/D √ T/D T/D √ √ T/D √ T/D √
117117< a class ="reference external " href ="data_notes.html#gbasis "> gbasis</ a > T/D √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ T/D T/D
118118< a class ="reference external " href ="data_notes.html#geotargets "> geotargets</ a > √ √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ √ T/D
119119< a class ="reference external " href ="data_notes.html#geovalues "> geovalues</ a > √ √ T/D √ T/D √ √ √ √ √ T/D T/D √ √ √ √ √ T/D
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