org.jmol.quantum.nmr_data.txt Maven / Gradle / Ivy
#extracted by Simone Sturniolo from ROBIN K. HARRIS, EDWIN D. BECKER, SONIA M. CABRAL DE MENEZES, ROBIN GOODFELLOW, AND PIERRE GRANGER, Pure Appl. Chem., Vol. 73, No. 11, pp. 1795?1818, 2001. NMR NOMENCLATURE. NUCLEAR SPIN PROPERTIES AND CONVENTIONS FOR CHEMICAL SHIFTS (IUPAC Recommendations 2001)
#element atomNo isotopeDef isotope1 G1 Q1 isotope2 G2 Q2 isotope3 G3 Q3
H 1 1 1 26.7522128 0 2 4.10662791 0.00286 3 28.5349779 0
He 2 3 3 -20.3801587 0
Li 3 7 6 3.9371709 -0.000808 7 10.3977013 -0.0401
Be 4 9 9 -3.759666 0.05288
B 5 11 10 2.8746786 0.08459 11 8.5847044 0.04059
C 6 13 13 6.728284 0
N 7 14 14 1.9337792 0.02044 15 -2.71261804 0
O 8 17 17 -3.62808 -0.02558
F 9 19 19 25.18148 -0.0942
Ne 10 21 21 -2.11308 0.10155
Na 11 23 23 7.0808493 0.104
Mg 12 25 25 -1.63887 0.1994
Al 13 27 27 6.9762715 0.1466
Si 14 29 29 -5.319 0
P 15 31 31 10.8394 0
S 16 33 33 2.055685 -0.0678
Cl 17 35 35 2.624198 -0.08165 37 2.184368 -0.06435
K 19 39 40 -1.5542854 -0.073 41 0.68606808 0.0711 39 1.2500608 0.0585
Ca 20 43 43 -1.803069 -0.0408
Sc 21 45 45 6.5087973 -0.22
Ti 22 49 49 -1.51095 0.247 47 -1.5105 0.302
V 23 51 50 2.670649 0.21 51 7.0455117 -0.052
Cr 24 53 53 -1.5152 -0.15
Mn 25 55 55 6.6452546 0.33
Fe 26 57 57 0.8680624 0.16
Co 27 59 59 6.332 0.42
Ni 28 61 61 -2.3948 0.162
Cu 29 65 65 7.60435 -0.204 63 7.111789 -0.22
Zn 30 67 67 1.676688 0.15
Ga 31 71 69 6.438855 0.171 71 8.181171 0.107
Ge 32 73 73 -0.9360303 -0.196
As 33 75 75 4.596163 0.314
Se 34 77 77 5.1253857 0.76
Br 35 81 81 7.249776 0.262 79 6.725616 0.313
Kr 36 83 83 -1.0331 0.259
Rb 37 87 85 2.592705 0.276 87 8.7864 0.1335
Sr 38 87 87 -1.1639376 0.305
Y 39 89 89 -1.3162791 0
Zr 40 91 91 -2.49743 -0.176
Nb 41 93 93 6.5674 -0.32
Mo 42 95 97 -1.788 0.255 95 1.751 -0.022
Ru 44 99 99 -1.229 0.079
Tc 43 99 99 6.046 -0.129
Rh 45 103 103 -0.8468 0
Pd 46 105 105 -1.23 0.66
Ag 47 109 107 -1.0889181 0 109 -1.2518634 0
Cd 48 113 113 -5.9609155 0 111 -5.6983131 0
In 49 115 113 5.8845 0.759 115 5.8972 0.77
Sn 50 119 115 -8.8013 0 117 -9.58879 0 119 -10.0317 -0.132
Sb 51 121 121 6.4435 -0.543 123 3.4892 -0.692
Te 52 125 123 -7.059098 0 125 -8.5108404 0
I 53 127 127 5.389573 -0.696
Xe 54 129 129 -7.452103 0 131 2.209076 -0.114
Cs 55 133 133 3.5332539 -0.00343
Ba 56 137 137 2.99295 0.245 135 2.6755 0.16
La 57 139 138 3.557239 0.45 139 3.8083318 0.2
Pr 59 141 141 8.1907 -0.0589
Nd 60 145 145 -0.898 -0.33 143 -1.457 -0.63
Sm 62 147 147 -1.115 -0.259 149 -0.9192 0.075
Eu 63 153 153 2.9369 2.412 151 6.651 0.903
Gd 64 155 155 -0.82132 1.27 157 -1.0769 1.35
Tb 65 159 159 6.431 1.432
Dy 66 161 161 -0.9201 2.507 163 1.289 2.648
Ho 67 165 165 5.71 3.58
Er 68 167 167 -0.77157 3.565
Tm 69 169 169 -2.218 -1.2
Yb 70 171 171 4.7288 0 173 -1.3025 2.8
Lu 71 176 176 2.1684 4.97 175 3.0552 3.49
Hf 72 179 177 1.086 3.365 179 -6.82E-08 3.793
Ta 73 181 181 3.2438 3.17
W 74 183 183 1.1282403 0
Re 75 187 185 6.1057 2.18 187 6.1682 2.07
Os 76 187 187 0.6192895 0 189 2.10713 0.856
Ir 77 193 193 0.5227 0.751 191 0.4812 0.816
Pt 78 195 195 5.8385 0
Au 79 197 197 0.47306 0.547
Hg 80 199 201 -1.788769 0.387 199 4.8457916 0
Tl 81 205 203 15.5393338 0 205 15.6921808 0
Pb 82 207 207 5.58046 0
Bi 83 209 209 4.375 -0.516
U 92 235 235 -0.52 4.936
© 2015 - 2025 Weber Informatics LLC | Privacy Policy