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TMSdata
executable file
·103 lines (96 loc) · 4.47 KB
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TMSdata
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b3lyp 6-31g(d,p) none 191.8276 31.7536833333
b3lyp 6-311g(d) none 183.910675 32.240225
b3lyp pcs-1 none 181.73065 31.5340416667
mPW1PW91 6-31g(d,p) none 195.8016 31.6828083333
mPW1PW91 6-311g(d) none 188.029225 32.1352666667
mPW1PW91 pcs-1 none 186.000725 31.469975
wp04 6-31g(d,p) none 186.86835 31.942
wp04 6-311g(d) none 178.723 32.473
wp04 pcs-1 none 174.906625 31.7112666667
m062x 6-31g(d,p) none 196.272675 31.81275
m062x 6-311g(d) none 188.07205 32.2552166667
m062x pcs-1 none 185.931075 31.5683083333
b3lyp 6-31g(d,p) water 192.253975 31.7388666667
b3lyp 6-311g(d) water 184.56105 32.2305833333
b3lyp pcs-1 water 182.261425 31.5274916667
mPW1PW91 6-31g(d,p) water 196.3031 31.6635166667
mPW1PW91 6-311g(d) water 188.676525 32.1209333333
mPW1PW91 pcs-1 water 186.545625 31.4587
wp04 6-31g(d,p) water 187.305925 31.927275
wp04 6-311g(d) water 179.291175 32.46295
wp04 pcs-1 water 175.3654 31.7036333333
m062x 6-31g(d,p) water 196.720775 31.7971416667
m062x 6-311g(d) water 188.736925 32.2422583333
m062x pcs-1 water 186.4522 31.5589166667
b3lyp 6-31g(d,p) benzene 192.00287500000002 31.746008333333336
b3lyp 6-311g(d) benzene 184.180825 32.2343583333
b3lyp pcs-1 benzene 181.949275 31.529475
mPW1PW91 6-31g(d,p) benzene 196.007575 31.673275
mPW1PW91 6-311g(d) benzene 188.29805 32.1275
mPW1PW91 pcs-1 benzene 186.2267 31.4634833333
wp04 6-31g(d,p) benzene 187.046275 31.9343416667
wp04 6-311g(d) benzene 178.96355 32.4669833333
wp04 pcs-1 benzene 175.098275 31.7063
m062x 6-31g(d,p) benzene 196.454825 31.8047333333
m062x 6-311g(d) benzene 188.33665 32.2481333333
m062x pcs-1 benzene 186.14375 31.5624666667
b3lyp 6-31g(d,p) chloroform 192.10325 31.74249166666667
b3lyp 6-311g(d) chloroform 184.331825 32.2324416667
b3lyp pcs-1 chloroform 182.0729 31.5281583333
mPW1PW91 6-31g(d,p) chloroform 196.1301 31.668625
mPW1PW91 6-311g(d) chloroform 188.452125 32.1243166667
mPW1PW91 pcs-1 chloroform 186.35425 31.4609333333
wp04 6-31g(d,p) chloroform 187.14925 31.9308583333
wp04 6-311g(d) chloroform 179.087975 32.4649
wp04 pcs-1 chloroform 175.1995 31.7046333333
m062x 6-31g(d,p) chloroform 196.5641 31.801625
m062x 6-311g(d) chloroform 188.50765 32.24535
m062x pcs-1 chloroform 186.2607 31.5609666667
b3lyp 6-31g(d,p) methanol 192.222825 31.738441666666663
b3lyp 6-311g(d) methanol 184.51575 32.2298916667
b3lyp pcs-1 methanol 182.222425 31.526525
mPW1PW91 6-31g(d,p) methanol 196.270925 31.6632
mPW1PW91 6-311g(d) methanol 188.634875 32.1204166667
mPW1PW91 pcs-1 methanol 186.5112 31.457925
wp04 6-31g(d,p) methanol 187.270225 31.9268333333
wp04 6-311g(d) methanol 179.246 32.4622416667
wp04 pcs-1 methanol 175.326325 31.7026416667
m062x 6-31g(d,p) methanol 196.70705 31.7956416667
m062x 6-311g(d) methanol 188.710225 32.2398333333
m062x pcs-1 methanol 186.459825 31.557225
b3lyp 6-31g(d,p) dimethylsulfoxide 192.221625 31.737791666666666
b3lyp 6-311g(d) dimethylsulfoxide 184.49815 32.2293583333
b3lyp pcs-1 dimethylsulfoxide 182.2103 31.5259
mPW1PW91 6-31g(d,p) dimethylsulfoxide 196.272425 31.6624833333
mPW1PW91 6-311g(d) dimethylsulfoxide 188.622225 32.1198166667
mPW1PW91 pcs-1 dimethylsulfoxide 186.50295 31.4572666667
wp04 6-31g(d,p) dimethylsulfoxide 187.2659 31.9261916667
wp04 6-311g(d) dimethylsulfoxide 179.22125 32.461725
wp04 pcs-1 dimethylsulfoxide 175.30715 31.70195
m062x 6-31g(d,p) dimethylsulfoxide 196.73655 31.7937666667
m062x 6-311g(d) dimethylsulfoxide 188.7331 32.2397916667
m062x pcs-1 dimethylsulfoxide 186.478975 31.5559416667
b3lyp 6-31g(d,p) pyridine 192.237825 31.7404416667
b3lyp 6-311g(d) pyridine 184.574275 32.2313916667
b3lyp pcs-1 pyridine 182.26685 31.5283416667
mPW1PW91 6-31g(d,p) pyridine 196.27265 31.66545
mPW1PW91 6-311g(d) pyridine 188.6978 32.1222666667
mPW1PW91 pcs-1 pyridine 186.566025 31.460025
wp04 6-31g(d,p) pyridine 187.2985 31.92895
wp04 6-311g(d) pyridine 179.3367 32.4638166667
wp04 pcs-1 pyridine 175.4008 31.7048333333
m062x 6-31g(d,p) pyridine 196.6703 31.7930666667
m062x 6-311g(d) pyridine 188.7281 32.2371333333
m062x pcs-1 pyridine 186.4464 31.5544833333
b3lyp 6-31g(d,p) acetone 192.2075 31.7389416667
b3lyp 6-311g(d) acetone 184.467525 32.2302083333
b3lyp pcs-1 acetone 182.1878 31.526575
mPW1PW91 6-31g(d,p) acetone 196.254675 31.66385
mPW1PW91 6-311g(d) acetone 188.5875 32.1209
mPW1PW91 pcs-1 acetone 186.4742 31.4581916667
wp04 6-31g(d,p) acetone 187.250975 31.9272666667
wp04 6-311g(d) acetone 179.193825 32.4626166667
wp04 pcs-1 acetone 175.287425 31.702675
m062x 6-31g(d,p) acetone 196.70695 31.7969583333
m062x 6-311g(d) acetone 188.70545 32.2426666667
m062x pcs-1 acetone 186.44 31.5586333333