srDFT_Ex/Data/data_formaldehyde/AVTZ/data_AVTZ_ST
2018-12-14 00:17:10 +01:00

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# state LDA_HF LDA_PSI PBE_HF PBE_PSI :: WARNING these calculations where performed with 0.00000001 theshold
1 -0.0963513168 -0.0942944761 -0.0990040859 -0.0972881887
2 -0.0958118263 -0.0940501596 -0.0978198803 -0.0963503418