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gaohongmei128金虫 (小有名气)
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[交流]
算NMR以TMS为标准，从.out文应读标准数据
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请高手指点，谢谢，来济南请吃饭做导游作为报答哦，ok?^_^，期盼高手指点啊！ 算NMR以TMS为标准，我算的TMS的NMR部分输出文件为： Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Si Isotropic = 448.4662 Anisotropy = 0.0000 XX= 448.4662 YX= -0.0037 ZX= -0.0002 XY= 0.0037 YY= 448.4662 ZY= -0.0009 XZ= 0.0002 YZ= 0.0009 ZZ= 448.4662 Eigenvalues: 448.4662 448.4662 448.4662 2 C Isotropic = 203.1182 Anisotropy = 5.1869 XX= 201.7220 YX= -0.0092 ZX= 1.2705 XY= -0.0130 YY= 201.3895 ZY= -0.0417 XZ= 1.2704 YZ= -0.0426 ZZ= 206.2433 Eigenvalues: 201.3891 201.3895 206.5762 3 H Isotropic = 32.3282 Anisotropy = 11.0907 XX= 33.1936 YX= -1.9734 ZX= -4.6143 XY= -1.9786 YY= 28.4262 ZY= 1.9205 XZ= -4.6893 YZ= 1.9429 ZZ= 35.3647 Eigenvalues: 27.6977 29.5648 39.7219 4 H Isotropic = 32.3281 Anisotropy = 11.0907 XX= 28.9445 YX= -3.0115 ZX= 2.0619 XY= -2.9924 YY= 36.0117 ZY= -3.9654 XZ= 2.0795 YZ= -4.0393 ZZ= 32.0282 Eigenvalues: 27.6977 29.5648 39.7219 5 H Isotropic = 32.3281 Anisotropy = 11.0907 XX= 34.1257 YX= 4.9792 ZX= 3.2082 XY= 4.9652 YY= 31.6542 ZY= 2.0231 XZ= 3.2656 YZ= 2.0747 ZZ= 31.2046 Eigenvalues: 27.6977 29.5648 39.7219 6 C Isotropic = 203.1182 Anisotropy = 5.1869 XX= 204.3331 YX= 2.4991 ZX= 0.6014 XY= 2.4982 YY= 203.5123 ZY= 0.5035 XZ= 0.5989 YZ= 0.5061 ZZ= 201.5093 Eigenvalues: 201.3854 201.3931 206.5762 7 H Isotropic = 32.3281 Anisotropy = 11.0906 XX= 37.5543 YX= -0.1782 ZX= -4.4662 XY= -0.1193 YY= 28.9893 ZY= 1.0304 XZ= -4.4218 YZ= 1.0562 ZZ= 30.4406 Eigenvalues: 27.6977 29.5647 39.7218 8 H Isotropic = 32.3282 Anisotropy = 11.0907 XX= 30.6810 YX= 1.6663 ZX= 4.1515 XY= 1.6803 YY= 28.8766 ZY= 1.3539 XZ= 4.0939 YZ= 1.3026 ZZ= 37.4269 Eigenvalues: 27.6977 29.5648 39.7219 9 H Isotropic = 32.3282 Anisotropy = 11.0908 XX= 29.3770 YX= -0.1982 ZX= 0.6237 XY= -0.2713 YY= 39.3208 ZY= -2.1230 XZ= 0.6366 YZ= -2.0973 ZZ= 28.2870 Eigenvalues: 27.6978 29.5649 39.7221 10 C Isotropic = 203.1182 Anisotropy = 5.1869 XX= 204.6031 YX= -1.1154 ZX= -2.2559 XY= -1.1147 YY= 201.7770 ZY= 0.7895 XZ= -2.2571 YZ= 0.7861 ZZ= 202.9746 Eigenvalues: 201.3855 201.3931 206.5762 11 H Isotropic = 32.3281 Anisotropy = 11.0907 XX= 29.4126 YX= -0.5164 ZX= -0.0536 XY= -0.5110 YY= 27.9098 ZY= 0.8505 XZ= 0.0212 YZ= 0.8278 ZZ= 39.6620 Eigenvalues: 27.6977 29.5648 39.7219 12 H Isotropic = 32.3282 Anisotropy = 11.0908 XX= 37.2037 YX= 4.6354 ZX= -0.6688 XY= 4.5763 YY= 31.2672 ZY= 0.6902 XZ= -0.7137 YZ= 0.6643 ZZ= 28.5138 Eigenvalues: 27.6978 29.5649 39.7221 13 H Isotropic = 32.3281 Anisotropy = 11.0906 XX= 31.1338 YX= -4.6958 ZX= -0.4424 XY= -4.6420 YY= 37.1157 ZY= -1.1346 XZ= -0.4725 YZ= -1.0864 ZZ= 28.7347 Eigenvalues: 27.6977 29.5647 39.7218 14 C Isotropic = 203.1182 Anisotropy = 5.1869 XX= 201.8147 YX= -1.3723 ZX= 0.3842 XY= -1.3727 YY= 205.7942 ZY= -1.2508 XZ= 0.3878 YZ= -1.2500 ZZ= 201.7458 Eigenvalues: 201.3855 201.3930 206.5762 15 H Isotropic = 32.3281 Anisotropy = 11.0906 XX= 32.6878 YX= 4.8162 ZX= 0.9118 XY= 4.8891 YY= 36.3155 ZY= 0.2124 XZ= 0.8990 YZ= 0.1870 ZZ= 27.9808 Eigenvalues: 27.6977 29.5647 39.7218 16 H Isotropic = 32.3282 Anisotropy = 11.0907 XX= 28.8267 YX= -1.2139 ZX= 3.2397 XY= -1.2330 YY= 30.2153 ZY= -2.4482 XZ= 3.2225 YZ= -2.3742 ZZ= 37.9424 Eigenvalues: 27.6977 29.5648 39.7219 17 H Isotropic = 32.3282 Anisotropy = 11.0908 XX= 34.7972 YX= -4.3096 ZX= -3.9514 XY= -4.3634 YY= 31.8353 ZY= 1.5903 XZ= -3.9210 YZ= 1.5418 ZZ= 30.3522 Eigenvalues: 27.6978 29.5648 39.7221 End of Minotr Frequency-dependent properties file 721 does not exist. 怎么利用上面的数据做标准，算以体系中一键的化学位移呢，急盼高手指点，万分感激！谢谢您的热心！ |
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