diff --git a/new/data_on_top/data b/new/data_on_top/data index 3379b94..b148160 100644 --- a/new/data_on_top/data +++ b/new/data_on_top/data @@ -17,7 +17,7 @@ N2 0.592422 0.419336 O2 CAS CIPSI avdz -O2 1.164428 +O2 1.164428 0.97121 O 0.513919 0.41604 ------------------------ avtz @@ -25,5 +25,5 @@ O2 1.166676 O 0.516070 0.37689 ------------------------ avqz -O2 1.167688 +O2 1.167688 0.84136 O 0.516288 0.36249