Tables and Supporting information
SUPPORTING INFORMATION:
Table captions:
Table S1. Energy of the frontier molecular orbitals in eV for dyes 5a and 5b.
Table S2. Energy of the frontier molecular orbitals in eV for dyes 6a and 6b.
Table S3. Onsager radii of the dyes 5a, 5b, 6a and 6b at the ground and excited states in various
solvents using DFT computations at B3LYP/6-31G(d) level. (radius in Å)
Table S4. Static first hyperpolarizability and its β-components of dyes 5a, 5b, 6a and 6b. (all
values are given in e.s.u.)
Tables and Supporting information
Table S1. Energy of the frontier molecular orbitals in eV for dyes 5a and 5b.
Dye
5a
Orbital no.
FMO
1,4-Dioxane
Toluene
DCM
Acetone
DMF
102
L+3
-0.396
-0.397
-0.417
-0.427
-0.431
101
L+2
-0.752
-0.752
-0.753
-0.755
-0.756
100
L+1
-1.120
-1.116
-1.071
-1.062
-1.058
99
LUMO
-2.631
-2.635
-2.685
-2.698
-2.702
98
HOMO
-5.609
-5.607
-5.585
-5.580
-5.579
97
H-1
-6.145
-6.142
-6.111
-6.111
-6.104
96
H-2
-6.607
-6.608
-6.614
-6.617
-6.618
95
H-3
-7.055
-7.054
-7.049
-7.049
-7.050
2.977
2.971
2.899
2.882
2.876
HOMO-LUMO
115
L+3
-0.177
-0.183
-0.258
-0.280
-0.288
114
L+2
-0.474
-0.478
-0.547
-0.567
-0.574
113
L+1
-1.003
-1.003
-1.011
-1.014
-1.016
112
LUMO
-2.397
-2.405
-2.508
-2.535
-2.545
111
HOMO
-5.453
-5.456
-5.488
-5.498
-5.501
110
H-1
-6.022
-6.023
-6.042
-6.049
-6.052
109
H-2
-6.473
-6.477
-6.536
-6.551
-6.557
108
H-3
-6.854
-6.859
-6.927
-6.946
-6.954
3.056
3.050
2.980
2.962
2.956
5b
HOMO-LUMO
Tables and Supporting information
Table S2. Energy of the frontier molecular orbitals in eV for dyes 6a and 6b.
Dye
Orbital no.
FMO
1,4-Dioxane
Toluene
DCM
Acetone
DMF
148
L+3
-0.987
-0.980
-0.905
-0.887
-0.880
147
L+2
-1.453
-1.441
-1.301
-1.266
-1.252
146
L+1
-2.697
-2.694
-2.662
-2.653
-2.650
145
LUMO
-2.925
-2.923
-2.898
-2.891
-2.888
144
HOMO
-5.819
-5.811
-5.716
-5.692
-5.683
143
H-1
-6.218
-6.211
-6.131
-6.110
-6.102
142
H-2
-6.825
-6.817
-6.733
-6.711
-6.703
141
H-3
-6.959
-6.955
-6.905
-6.893
-6.888
HOMO-LUMO
2.894
2.889
2.819
2.801
2.794
174
L+3
-0.738
-0.737
-0.719
-0.709
-0.677
173
L+2
-1.351
-1.343
-1.232
-1.200
-1.188
172
L+1
-2.449
-2.450
-2.469
-2.473
-2.474
171
LUMO
-2.673
-2.675
-2.699
-2.705
-2.707
170
HOMO
-5.655
-5.651
-5.593
-5.576
-5.569
169
H-1
-6.055
-6.052
-6.011
-5.997
-5.992
168
H-2
-6.683
-6.680
-6.637
-6.625
-6.620
167
H-3
-6.794
-6.795
-6.809
-6.86
-6.819
2.983
2.976
2.894
2.871
2.862
6a
6b
HOMO-LUMO
Tables and Supporting information
Table S3. Onsager radii of the dyes 5a, 5b, 6a and 6b at the ground and excited states in various
solvents using DFT computations at B3LYP/6-31G(d) level. (radius in Å)
Onsager radius (a0)
Solvent
5a
5b
6a
6b
GS[a]
ES[b]
GS
ES
GS
ES
GS
ES
Toluene
5.95
5.96
5.86
5.83
6.74
6.91
6.77
6.64
1,4-Dioxane
5.69
5.78
6.05
6.05
6.41
6.36
6.75
7.04
DCM
5.84
6.18
6.03
6.09
6.47
6.42
7.11
6.83
Ethyl acetate
5.65
6.00
5.88
5.93
6.72
6.64
6.76
6.65
Acetone
5.57
5.80
6.22
5.85
6.35
6.25
6.91
6.84
Methanol
5.84
5.73
5.64
5.97
6.29
6.73
6.94
6.87
Acetonitrile
5.95
5.69
5.96
6.23
6.61
6.12
6.83
6.89
DMF
6.10
5.95
5.88
6.20
6.45
6.27
6.94
6.63
[a]
GS = Ground state; [b]ES = Excited state.
Tables and Supporting information
Table S4. Static first hyperpolarizability and its β-components of dyes 5a, 5b, 6a and 6b. (all
values are given in e.s.u.)
β-tensors
5a
5b
6a
6b
βxxx
1.31×10-28
1.20×10-28
-4.53×10-34
6.39×10-33
βxxy
-3.67×10-30
1.97×10-29
-1.08×10-28
8.71×10-29
βxyy
-6.77×10-30
-7.21×10-31
1.97×10-34
-3.37×10-34
βyyy
-7.31×10-31
-4.83×10-30
-1.01×10-29
8.26×10-30
βxxz
9.54×10-31
6.11×10-31
-6.03×10-30
-1.12×10-29
βyyz
2.34×10-31
1.79×10-31
-4.75×10-31
-2.80×10-30
βxzz
-2.57×10-32
1.07×10-31
-2.25×10-36
4.40×10-35
βyzz
2.12×10-31
6.67×10-32
-4.75×10-31
1.80×10-31
βzzz
-8.42×10-32
-5.23×10-32
2.42×10-31
4.90×10-32
o
124.44×10-30
120.52×10-30
119.21×10-30
96.54×10-30
Tables and Supporting information
Figure captions:
Figure S1. Optimized geometry of dye 5b in DMF solvent in the ground and excited states
(bond lengths are in Å, dihedral angles are in ).
Figure S2. Optimized geometry of dye 6a in DMF solvent in the ground and excited states (bond
lengths are in Å, dihedral angles are in ).
Figure S3. Optimized geometry of 6b in DMF solvent in the ground and excited states (bond
lengths are in Å, dihedral angles are in ).
Figure S4. Mulliken charges for dye 5a in DMF at ground and excited state optimized
geometries.
Figure S5. Mulliken charges for dye 5b in DMF at ground and excited states optimized
geometries.
Figure S6. Mulliken charges for dye 6a in DMF at ground and excited states optimized
geometries.
Figure S7. Mulliken charges for dye 6b in DMF at ground and excited states optimized
geometries.
Figure S8. Absorption spectra of dye 5b in different solvents.
Figure S9. Absorption spectra of dye 6a in different solvents.
Figure S10. Absorption spectra of dye 6b in different solvents.
Figure S11. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 5b.
Figure S12. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 6a.
Tables and Supporting information
Figure S13. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 6b.
Figure S14. Electronic transitions for dye 5a.
Figure S15. Electronic transitions for dye 6a.
Figure S16. Electronic transitions for dye 6b.
Tables and Supporting information
Figure S1. Optimized geometry of dye 5b in DMF solvent in the ground and excited states
(bond lengths are in Å, dihedral angles are in ).
Tables and Supporting information
Figure S2. Optimized geometry of dye 6a in DMF solvent in the ground and excited states (bond
lengths are in Å, dihedral angles are in ).
Tables and Supporting information
Figure S3. Optimized geometry of 6b in DMF solvent in the ground and excited states (bond
lengths are in Å, dihedral angles are in ).
Tables and Supporting information
Figure S4. Mulliken charges for dye 5a in DMF at ground and excited state optimized
geometries.
C33
C32
0.3
C30
C9
H36
H37
Mulliken charge (e)
0.1
C31
-0.1
C28
Ground state
C29
-0.3
Excited state
-0.5
-0.7
Atom number in molecule
N13
N34
N35
Figure S5. Mulliken charges for dye 5b in DMF at ground and excited states optimized
geometries.
C33
0.7
Ground state
Excited state
Mulliken Charge (e)
0.5
C32
0.3
C9
H36
C30
0.1
-0.1
C31
C28
-0.3
C29
-0.5
-0.7
N34
N13
Atom number in molecule
O35
H37
Tables and Supporting information
Figure S6. Mulliken charges for dye 6a in DMF at ground and excited state optimized
geometries.
0.8
Ground state
0.6
Excited state
Mulliken Charge (e)
0.4
C32
H36
C30
C9
0.2
C33
H37
C31
0.0
-0.2
C28
C29
-0.4
N34
-0.6
N13
N35
Atom number in molecule
-0.8
Figure S7. Mulliken charges for dye 6b in DMF at ground and excited state optimized
geometries.
C33
0.7
Ground state
0.5
Mulliken charge (e)
Excited state
C32
0.3
C9
H36
C30
0.1
-0.1
C31
C28
-0.3
C29
-0.5
-0.7
N13
N34
Atom number in molecule
O35
H37
Tables and Supporting information
Figure S8. Absorption spectra of dye 5b in different solvents.
0.9
Toluene
0.8
Absorbanace (a.u.)
1,4-Dioxane
0.7
Ethyl acetate
0.6
DCM
Acetone
0.5
Acetonitrile
0.4
Methanol
DMF
0.3
0.2
0.1
0.0
300
350
400
450
500
550
Wavelength (nm)
*a.u.: arbitrary unit
Figure S9. Absorption spectra of dye 6a in different solvents.
1.2
Toluene
1,4-Dioxane
Absorbance (a.u.)
1.0
Ethyl acetate
DCM
0.8
Acetone
Acetonitrile
0.6
Methanol
DMF
0.4
0.2
0.0
300
350
400
450
Wavelength (nm)
*a.u.: arbitrary unit
500
550
Tables and Supporting information
Figure S10. Absorption spectra of dye 6b in different solvents.
0.6
Toluene
1,4-Dioxane
Absorbance (a.u.)
0.5
Ethyl acetate
DCM
0.4
Acetone
Acetonitrile
0.3
Methanol
DMF
0.2
0.1
0
300
350
400
450
500
550
Wavelength (nm)
*a.u.: arbitrary unit
Figure S11. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 5b.
520
ems Experimental (nm)
DCM
Acetonitrile, DMF
510
Acetone
500
Methanol
Ethyl acetate
490
480
470
y = 1.1129x - 110.87
R² = 0.762
Toluene
1,4-Dioxane
460
520
530
540
550
emsTD-B3LYP/6-31G(d) (nm)
560
570
Tables and Supporting information
Figure S12. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 6a.
560
ems Experimental (nm)
550
DMF
Acetone
540
Methanol
Acetonitrile
DCM
Ethyl acetate
530
520
510
y = 0.8432x + 62.682
R² = 0.909
Toluene
1,4-Dioxane
500
520
530
540
550
560
570
580
590
emsTD-B3LYP/6-31G(d) (nm)
Figure S13. Plot of experimental emission maxima versus emission calculated from excited state
optimization for dye 6b.
ems Experimental (nm)
550
540
DMF
Methanol,
Acetonitrile
Acetone
530
DCM
Ethyl acetate
520
510
500
Toluene
y = 0.9543x - 4.6199
R² = 0.8938
1,4-Dioxane
490
520
530
540
550
emsTD-DFT (nm)
560
570
580
Tables and Supporting information
Figure S14. Electronic transitions for dye 5a.
*a.u.: arbitrary unit
Figure S15. Electronic transitions for dye 6a.
*a.u.: arbitrary unit
Tables and Supporting information
Figure S16. Electronic transitions for dye 6b.
*a.u.: arbitrary unit
Tables and Supporting information
Cartesian coordinate captions:
Cartesian coordinates 1. Optimized geometry for dye 5a in DMF [B3LYP/6-31G(d)].
Cartesian coordinates 2. Optimized geometry for dye 5b in DMF [B3LYP/6-31G(d)].
Cartesian coordinates 3. Optimized geometry for dye 6a in DMF [B3LYP/6-31G(d)].
Cartesian coordinates 4. Optimized geometry for dye 6b in DMF [B3LYP/6-31G(d)].
Cartesian coordinates 1. Optimized geometry for dye 5a in DMF [B3LYP/6-31G(d)].
C
C
C
C
C
C
H
H
H
C
C
C
C
C
C
H
H
H
N
C
C
H
H
H
H
H
C
C
H
H
C
C
C
C
H
H
C
C
C
3.05837600
3.42420600
2.48030300
1.12463400
0.72490300
1.69035200
4.47336400
2.79126800
1.39848000
-1.12463400
-2.48030300
-3.42420600
-3.05837600
-1.69035200
-0.72490300
-2.79126800
-4.47336400
-1.39848000
0.00000000
0.00000000
0.00000000
0.87694400
-0.87694400
0.00000000
0.88774100
-0.88774100
4.02747300
5.38733100
3.60008900
5.84138900
6.29067700
7.64863200
-4.02747300
-5.38733100
-3.60008900
-5.84138900
-6.29067700
-7.64863200
-5.79696500
1.31419300
2.68459000
3.69328100
3.33148800
1.97137900
0.97445800
2.95923300
4.72903300
-0.06860900
3.33148800
3.69328100
2.68459000
1.31419300
0.97445800
1.97137900
4.72903300
2.95923300
-0.06860900
4.13408600
5.59656200
6.26718900
5.89628900
5.89628900
7.35533600
5.98549200
5.98549200
0.24244100
0.35775700
-0.75486300
1.34388800
-0.75421300
-0.53202700
0.24244100
0.35775700
-0.75486300
1.34388800
-0.75421300
-0.53202700
-2.15265000
0.13590800
0.25324500
0.34031200
0.31321900
0.19572200
0.11006700
0.27613200
0.42424100
0.02071300
0.31321900
0.34031200
0.25324500
0.13590800
0.11006700
0.19572200
0.42424100
0.27613200
0.02071300
0.39343900
0.46895200
-0.90678500
1.04898400
1.04898400
-0.78528000
-1.48200100
-1.48200100
0.03894300
0.01293600
-0.02997500
0.04026500
-0.09635000
-0.31213700
0.03894300
0.01293600
-0.02997500
0.04026500
-0.09635000
-0.31213700
0.02296000
Tables and Supporting information
C
C
C
H
C
H
C
H
H
H
C
C
C
C
H
C
H
C
H
H
H
C
N
C
N
C
N
C
N
-5.11597400
-6.00998800
-4.66872700
-4.95668900
-5.54624500
-6.51982900
-4.87913500
-4.15532800
-5.70597400
-4.52380500
5.79696500
6.00998800
5.11597400
5.54624500
6.51982900
4.66872700
4.95668900
4.87913500
5.70597400
4.15532700
4.52380500
8.17960900
8.62165700
8.61877800
9.45133800
-8.17960900
-8.62165700
-8.61877800
-9.45133800
-2.57008700
-3.07435200
-3.88571100
-1.86778800
-4.38437000
-2.75778300
-4.79408300
-4.19969700
-5.08383900
-5.81658800
-2.15265000
-3.07435200
-2.57008700
-4.38437000
-2.75778300
-3.88571100
-1.86778800
-4.79408300
-5.08383900
-4.19969700
-5.81658800
0.77914700
1.84574700
-1.57835800
-2.39435900
0.77914700
1.84574700
-1.57835800
-2.39435900
1.17956700
-1.01548500
1.29663600
1.99195500
-0.90055100
-1.92032000
0.25633900
2.20075500
-1.71589600
0.34643100
0.02296000
-1.01548500
1.17956700
-0.90055200
-1.92032000
1.29663600
1.99195500
0.25633900
-1.71589600
2.20075500
0.34643100
-0.50727600
-0.66790900
-0.31834800
-0.31872200
-0.50727600
-0.66790900
-0.31834800
-0.31872200
Cartesian coordinates 2. Optimized geometry for dye 5b in DMF [B3LYP/6-31G(d)].
C
C
C
C
C
C
C
C
C
C
C
C
N
H
H
H
H
H
H
H
C
C
-5.57767500
-6.95723900
-7.39481900
-6.48643200
-5.11277100
-4.64770800
-3.32990600
-2.03591900
-0.92880900
-1.16416100
-2.44151300
-3.53045900
-4.88217000
-7.66980500
-8.46183600
-6.86186700
-4.41329200
-1.86805800
-0.32085700
-2.58701300
-5.49236300
-5.74605800
-0.21363700
0.00404400
1.30393000
2.36250700
2.13971500
0.84319600
0.25488800
0.76001800
-0.09538600
-1.47657800
-2.00313700
-1.13242100
-1.39841700
-0.80367100
1.49983300
3.36285800
2.95916100
1.81641300
-2.14479500
-3.06130500
-2.71273200
-3.45581700
-0.08426400
-0.01598500
0.23505200
0.41663400
0.35092400
0.10045100
-0.03121700
0.04127900
-0.13448600
-0.38878300
-0.46661000
-0.28980900
-0.33142000
-0.14881200
0.29316500
0.61145700
0.49306900
0.23573500
-0.52814600
-0.65742300
-0.52059600
0.79403900
Tables and Supporting information
H
H
H
H
H
C
C
C
C
C
N
H
H
C
C
C
C
C
C
H
H
H
H
H
C
O
O
C
C
H
H
H
H
H
-4.83447300
-6.42747000
-6.20949100
-4.80931100
-6.41737900
0.39831900
1.58856400
2.87049000
4.07139400
5.30895400
6.32740200
0.41956500
1.60307800
2.92566400
3.40512900
3.44994400
3.03063900
2.55644300
2.49491800
2.12388000
2.23130700
3.07162800
3.81333700
3.73106800
4.18727100
3.26363300
5.48031300
5.73214200
7.23515700
5.24025700
5.28165700
7.46327500
7.66830500
7.71012300
-3.29377100
-2.56730300
-4.42644800
-3.62961100
-2.88586800
0.47713400
-0.18662400
0.45925300
-0.24318800
0.47060500
1.03607900
1.55017600
-1.26112900
1.95435300
2.64013400
4.03433500
4.75995900
4.08535700
2.69146200
2.16945600
4.64302300
5.84551600
4.55266000
2.07907500
-1.72256000
-2.51905500
-2.10594700
-3.53151300
-3.72924200
-4.02481400
-3.90920900
-4.79818600
-3.34117000
-3.22282500
-1.17286600
-1.06954000
0.58790500
1.33341800
1.44435400
-0.04838800
-0.14981300
-0.06146200
0.00006000
-0.04890200
-0.10345900
0.12682000
-0.26931700
-0.05012600
1.07691200
1.08896800
-0.02869500
-1.15621200
-1.16494900
-2.04203300
-2.02993500
-0.02037800
1.97178500
1.94792600
0.08579000
0.15860600
0.08080000
0.16820700
0.14592200
-0.67548300
1.09102400
0.21180500
-0.78146400
0.99220400
Cartesian coordinates 3. Optimized geometry for dye 6a in DMF [B3LYP/6-31G(d)].
C
C
C
C
C
C
H
H
H
C
C
C
C
C
C
H
H
H
N
3.05837600
3.42420600
2.48030300
1.12463400
0.72490300
1.69035200
4.47336400
2.79126800
1.39848000
-1.12463400
-2.48030300
-3.42420600
-3.05837600
-1.69035200
-0.72490300
-2.79126800
-4.47336400
-1.39848000
0.00000000
1.31419300
2.68459000
3.69328100
3.33148800
1.97137900
0.97445800
2.95923300
4.72903300
-0.06860900
3.33148800
3.69328100
2.68459000
1.31419300
0.97445800
1.97137900
4.72903300
2.95923300
-0.06860900
4.13408600
0.13590800
0.25324500
0.34031200
0.31321900
0.19572200
0.11006700
0.27613200
0.42424100
0.02071300
0.31321900
0.34031200
0.25324500
0.13590800
0.11006700
0.19572200
0.42424100
0.27613200
0.02071300
0.39343900
Tables and Supporting information
C
C
H
H
H
H
H
C
C
H
H
C
C
C
C
H
H
C
C
C
C
C
C
H
C
H
C
H
H
H
C
C
C
C
H
C
H
C
H
H
H
C
N
C
N
C
N
C
N
0.00000000
0.00000000
0.87694400
-0.87694400
0.00000000
0.88774100
-0.88774100
4.02747300
5.38733100
3.60008900
5.84138900
6.29067700
7.64863200
-4.02747300
-5.38733100
-3.60008900
-5.84138900
-6.29067700
-7.64863200
-5.79696500
-5.11597400
-6.00998800
-4.66872700
-4.95668900
-5.54624500
-6.51982900
-4.87913500
-4.15532800
-5.70597400
-4.52380500
5.79696500
6.00998800
5.11597400
5.54624500
6.51982900
4.66872700
4.95668900
4.87913500
5.70597400
4.15532700
4.52380500
8.17960900
8.62165700
8.61877800
9.45133800
-8.17960900
-8.62165700
-8.61877800
-9.45133800
5.59656200
6.26718900
5.89628900
5.89628900
7.35533600
5.98549200
5.98549200
0.24244100
0.35775700
-0.75486300
1.34388800
-0.75421300
-0.53202700
0.24244100
0.35775700
-0.75486300
1.34388800
-0.75421300
-0.53202700
-2.15265000
-2.57008700
-3.07435200
-3.88571100
-1.86778800
-4.38437000
-2.75778300
-4.79408300
-4.19969700
-5.08383900
-5.81658800
-2.15265000
-3.07435200
-2.57008700
-4.38437000
-2.75778300
-3.88571100
-1.86778800
-4.79408300
-5.08383900
-4.19969700
-5.81658800
0.77914700
1.84574700
-1.57835800
-2.39435900
0.77914700
1.84574700
-1.57835800
-2.39435900
0.46895200
-0.90678500
1.04898400
1.04898400
-0.78528000
-1.48200100
-1.48200100
0.03894300
0.01293600
-0.02997500
0.04026500
-0.09635000
-0.31213700
0.03894300
0.01293600
-0.02997500
0.04026500
-0.09635000
-0.31213700
0.02296000
1.17956700
-1.01548500
1.29663600
1.99195500
-0.90055100
-1.92032000
0.25633900
2.20075500
-1.71589600
0.34643100
0.02296000
-1.01548500
1.17956700
-0.90055200
-1.92032000
1.29663600
1.99195500
0.25633900
-1.71589600
2.20075500
0.34643100
-0.50727600
-0.66790900
-0.31834800
-0.31872200
-0.50727600
-0.66790900
-0.31834800
-0.31872200
Cartesian coordinates 4. Optimized geometry for dye 6b in DMF [B3LYP/6-31G(d)].
C
C
C
-3.05873300
-3.42426800
-2.48068000
-0.96274600
-2.32656800
-3.33182500
0.22879300
0.40384200
0.53368400
Tables and Supporting information
C
C
C
C
C
C
C
C
C
N
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
N
C
N
C
O
O
C
C
C
O
O
C
C
H
H
H
H
H
H
H
H
H
H
H
-1.12489900
-0.72486700
-1.69112200
1.12489700
2.48067800
3.42426700
3.05873400
1.69112200
0.72486700
-0.00000100
-0.00000200
0.00000600
-4.03045600
-5.38877900
-6.28920600
-7.65687800
4.03045800
5.38878000
6.28921000
7.65687800
5.72774900
5.15366600
5.76333300
4.64016300
5.23237600
4.67497400
-5.72773400
-5.76331000
-5.15364900
-5.23234400
-4.64013700
-4.67494100
-8.48789000
-9.18632100
8.48790400
9.18635000
-8.46390000
-9.68548900
-7.73831100
-8.47283700
-8.82603200
8.46388300
9.68547200
7.73827800
8.47278600
8.82598400
-4.47390200
-2.79227300
-1.39848800
2.79227000
4.47390100
1.39848900
-0.87700500
0.87699600
0.00000500
-0.88777300
0.88779100
-2.97309100
-1.61970800
-0.62650700
-2.97309100
-3.33182500
-2.32656800
-0.96274600
-0.62650600
-1.61970800
-3.77219500
-5.22832400
-5.96932300
0.10597800
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1.10016300
0.97319200
0.10597900
-0.01787200
1.10016100
0.97318400
2.48144300
2.90666200
3.36783600
4.19815200
4.65229800
5.07230400
2.48144700
3.36780400
2.90670000
4.65226600
4.19819100
5.07230700
2.13805400
3.06897200
2.13803400
3.06894100
-0.25164500
-0.23268000
-1.35291400
-2.58083200
-3.30691900
-0.25165300
-0.23270100
-1.35290100
-2.58081500
-3.30696900
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-2.59850700
0.41175100
-5.49930400
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-5.71788200
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0.49174300
0.31584300
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0.40387100
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0.18828500
0.31584900
0.60718200
0.75483900
-0.58455900
0.08847900
0.06622200
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0.08851400
0.06624600
-0.06755600
-0.28111600
0.06281100
1.27175500
-1.02505300
1.39294400
-0.90626100
0.30385000
0.06273000
-1.02516300
1.27166100
-0.90641300
1.39280800
0.30368500
-0.21556500
-0.15243900
-0.21552800
-0.15238200
-0.54383900
-0.54881500
-0.80753700
-1.07472100
0.21297500
-0.54387900
-0.54887500
-0.80762200
-1.07487300
0.21278300
0.43821800
0.66093000
0.05461200
0.66095500
0.43825800
0.05462800
1.34906100
1.34907100
-0.40735500
-1.17360700
-1.17359700
Tables and Supporting information
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
-3.60094600
-5.83811800
3.60094900
5.83811600
5.12235100
6.19628600
4.21053400
5.25597900
4.26814300
-6.19626500
-5.12233900
-5.25594200
-4.21050600
-4.26810300
-7.78770000
-9.36251500
-9.31450900
-7.92706500
-9.51281600
9.36246200
7.78763600
9.31444700
9.51278300
7.92702000
1.09864900
-0.99868400
1.09865100
-0.99868900
2.22751700
3.04401100
4.51922500
5.32454200
6.07526900
3.04395100
2.22758200
5.32448300
4.51929100
6.07527300
-3.16578800
-2.33313100
-4.25765900
-3.52187100
-2.71237600
-2.33309700
-3.16573200
-4.25770400
-2.71246500
-3.52193900
-0.02103800
0.12511800
-0.02098900
0.12512000
2.11860800
-1.96708200
2.33759100
-1.75922200
0.39715100
-1.96718200
2.11853500
-1.75939500
2.33744400
0.39695300
-1.69116400
-1.65635700
-0.02769300
0.79965800
0.82221600
-1.65650600
-1.69133800
-0.02793600
0.82204700
0.79946500