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Copy pathSI_PAH_DFT_NMR.txt
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SI_PAH_DFT_NMR.txt
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018
PAH01
C 54.4138
C 56.9659
C 56.9659
C 54.4138
C 54.4138
C 56.9659
C 56.9659
C 54.4138
C 48.6953
C 48.6953
H 23.5442
H 23.9232
H 23.9232
H 23.5442
H 23.5442
H 23.9232
H 23.9232
H 23.5442
024
PAH02
C 57.2068
C 53.6544
C 50.8524
C 55.9473
C 50.8524
C 50.8524
C 53.6544
C 57.2068
C 57.2068
C 53.6544
C 55.9473
C 50.8524
C 53.6544
C 57.2068
H 23.9064
H 23.3128
H 22.8749
H 23.3128
H 23.9064
H 23.9064
H 23.3128
H 22.8749
H 23.3128
H 23.9064
030
PAH05
C 57.2755
C 53.2964
C 50.9684
C 55.5981
C 52.8456
C 55.5983
C 50.9685
C 53.2963
C 57.2754
C 57.2755
C 53.2964
C 50.9684
C 55.5981
C 52.8456
C 55.5983
C 50.9685
C 53.2963
C 57.2754
H 23.9566
H 23.2833
H 22.5527
H 22.5528
H 23.2833
H 23.2833
H 22.5527
H 22.5528
H 23.2833
H 23.9566
H 23.9566
H 23.9566
036
PAH10
C 57.1702
C 53.0278
C 50.9035
C 55.4527
C 53.1448
C 55.3328
C 53.1448
C 55.4527
C 50.9035
C 50.9035
C 53.0278
C 57.1702
C 57.1702
C 53.0278
C 55.4527
C 53.1448
C 55.3328
C 53.1448
C 55.4527
C 50.9035
C 53.0278
C 57.1702
H 24.0126
H 23.3012
H 22.4636
H 22.1282
H 22.4636
H 23.3012
H 24.0126
H 24.0126
H 23.3012
H 22.4636
H 22.1282
H 22.4636
H 23.3012
H 24.0126
042
PAH25
C 57.0113
C 52.8914
C 50.7752
C 55.2745
C 53.1667
C 55.1892
C 53.5951
C 55.1892
C 53.1667
C 55.2745
C 50.7752
C 52.8914
C 57.0113
C 57.0113
C 52.8914
C 50.7752
C 55.2745
C 53.1667
C 55.1892
C 53.5951
C 55.1892
C 53.1667
C 55.2745
C 50.7752
C 52.8914
C 57.0113
H 24.0663
H 23.3500
H 22.4743
H 21.9513
H 21.9513
H 22.4743
H 23.3500
H 24.0663
H 24.0663
H 23.3500
H 22.4743
H 21.9513
H 21.9513
H 22.4743
H 23.3500
H 24.0663