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根据GV help文件的说明,在nmr.data中添加了磷酸中磷的屏蔽常数,但看核磁谱图时reference一栏并没有显示增加的这个参考值,仔细检查了格式,没看出问题,麻烦大家帮我看看是怎么回事。
红色部分是我添加的内容
# Sym Shielding Description
C 199.9853 "TMS HF/6-31G(d) GIAO"
C 182.4656 "TMS B3LYP/6-311+G(2d,p) GIAO"
C 199.1 "CH4 HF/6-31G(d) GIAO"
H 32.5976 "TMS HF/6-31G(d) GIAO"
H 31.8821 "TMS B3LYP/6-311+G(2d,p) GIAO"
Si 449.7802 "TMS HF/6-31G(d) GIAO"
Si 327.3890 "TMS B3LYP/6-311+G(2d,p) GIAO"
N 260.8 "NH3 HF/6-31G(d) GIAO"
N 258.4 "NH3 B3LYP/6-311+G(2d,p) GIAO"
O 323.1 "H2O HF/6-31G(d) GIAO"
O 320.0 "H2O B3LYP/6-311+G(2d,p) GIAO"
B 106.7 "B2H6 HF/6-31G(d) GIAO"
B 83.6 "B2H6 B3LYP/6-311+G(2d,p) GIAO"
P 303.6536 "H3PO4 B972/def2TZVP GIAO"
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