Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
semi-empirical | AM1 | 0.954 ± 0.059 231m 2457f |
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PM3 | 0.974 ± 0.077 227m 2560f |
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PM6 | 1.062 ± 0.105 291m 3255f |
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molecular mechanics | DREIDING | 0.936 ± 0.170 252m 2440f |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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hartree fock | HF | 0.817 ± 0.048 242m 2569f |
0.906 ± 0.044 264m 2604f |
0.903 ± 0.032 267m 2686f |
0.903 ± 0.040 268m 2687f |
0.899 ± 0.025 272m 2739f |
0.903 ± 0.026 272m 2719f |
0.904 ± 0.025 269m 2648f |
0.904 ± 0.026 270m 2706f |
0.909 ± 0.025 310m 3486f |
0.906 ± 0.060 272m 2739f |
0.909 ± 0.030 163m 795f |
0.906 ± 0.024 24m 114f |
0.909 ± 0.022 209m 3076f |
0.908 ± 0.025 247m 2684f |
0.910 ± 0.027 238m 2520f |
0.908 ± 0.034 116m 356f |
0.911 ± 0.025 248m 2711f |
0.910 ± 0.024 311m 3537f |
0.909 ± 0.034 116m 356f |
0.910 ± 0.024 204m 2761f |
0.916 ± 0.028 44m 141f |
0.913 ± 0.032 49m 165f |
0.913 ± 0.018 40m 482f |
0.912 ± 0.021 46m 338f |
0.905 ± 0.054 293m 3129f |
ROHF | 0.907 ± 0.178 35m 56f |
0.890 ± 0.031 47m 82f |
0.855 ± 0.155 37m 60f |
0.856 ± 0.155 39m 62f |
0.856 ± 0.159 36m 57f |
0.913 ± 0.048 12m 37f |
0.861 ± 0.160 30m 53f |
0.901 ± 0.080 60m 159f |
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density functional | LSDA | 0.896 ± 0.082 297m 3298f |
0.984 ± 0.068 304m 3387f |
0.982 ± 0.065 303m 3386f |
0.980 ± 0.068 303m 3376f |
0.981 ± 0.026 304m 3361f |
0.981 ± 0.061 303m 3374f |
0.985 ± 0.027 195m 1421f |
0.984 ± 0.099 303m 3374f |
0.988 ± 0.061 303m 3374f |
0.984 ± 0.062 303m 3374f |
0.988 ± 0.024 48m 298f |
0.989 ± 0.064 302m 3333f |
0.989 ± 0.026 194m 1418f |
0.989 ± 0.064 302m 3327f |
0.991 ± 0.025 86m 576f |
0.990 ± 0.026 173m 2350f |
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BLYP | 0.925 ± 0.060 241m 2551f |
0.995 ± 0.050 265m 2658f |
0.994 ± 0.044 253m 2353f |
0.992 ± 0.047 265m 2689f |
0.992 ± 0.027 262m 2523f |
0.992 ± 0.027 270m 2715f |
0.995 ± 0.030 268m 2666f |
0.998 ± 0.029 247m 2250f |
0.996 ± 0.026 301m 3337f |
0.995 ± 0.026 266m 2610f |
0.998 ± 0.025 84m 570f |
1.002 ± 0.030 247m 2685f |
0.997 ± 0.026 208m 1966f |
0.998 ± 0.030 305m 3422f |
0.997 ± 0.021 70m 467f |
0.996 ± 0.022 140m 1929f |
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B1B95 | 0.883 ± 0.049 297m 3261f |
0.957 ± 0.039 303m 3368f |
0.955 ± 0.031 304m 3409f |
0.954 ± 0.036 305m 3396f |
0.949 ± 0.020 305m 3434f |
0.955 ± 0.021 305m 3457f |
0.957 ± 0.021 300m 3418f |
0.959 ± 0.020 307m 3438f |
0.960 ± 0.021 307m 3438f |
0.958 ± 0.022 306m 3402f |
0.957 ± 0.019 49m 299f |
0.961 ± 0.025 307m 3438f |
0.957 ± 0.022 302m 3396f |
0.958 ± 0.025 289m 3276f |
0.959 ± 0.019 171m 1924f |
0.957 ± 0.019 185m 2274f |
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B3LYP | 0.892 ± 0.051 240m 2571f |
0.965 ± 0.043 265m 2604f |
0.962 ± 0.035 270m 2715f |
0.962 ± 0.041 271m 2730f |
0.960 ± 0.022 266m 2626f |
0.961 ± 0.045 271m 2716f |
0.964 ± 0.023 265m 2585f |
0.966 ± 0.023 269m 2684f |
0.967 ± 0.021 308m 3482f |
0.965 ± 0.022 271m 2700f |
0.967 ± 0.019 308m 3448f |
0.964 ± 0.012 24m 114f |
0.965 ± 0.020 213m 3116f |
0.970 ± 0.025 204m 2205f |
0.967 ± 0.018 289m 3048f |
0.969 ± 0.021 115m 344f |
0.970 ± 0.026 182m 1418f |
0.968 ± 0.019 137m 1447f |
0.969 ± 0.021 115m 344f |
0.965 ± 0.065 287m 3065f |
0.972 ± 0.020 40m 482f |
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B3LYPultrafine | 0.958 ± 0.056 306m 3456f |
0.963 ± 0.020 163m 1822f |
0.963 ± 0.058 107m 802f |
0.967 ± 0.017 236m 3030f |
0.968 ± 0.019 303m 3333f |
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B3PW91 | 0.885 ± 0.105 243m 2584f |
0.961 ± 0.039 267m 2696f |
0.959 ± 0.033 271m 2721f |
0.958 ± 0.040 270m 2729f |
0.957 ± 0.022 264m 2544f |
0.958 ± 0.022 271m 2716f |
0.960 ± 0.024 255m 2351f |
0.963 ± 0.022 271m 2695f |
0.963 ± 0.021 310m 3490f |
0.961 ± 0.022 267m 2622f |
0.964 ± 0.021 84m 570f |
0.965 ± 0.026 248m 2691f |
0.962 ± 0.080 249m 2717f |
0.965 ± 0.025 308m 3470f |
0.965 ± 0.018 123m 1127f |
0.964 ± 0.019 164m 2452f |
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mPW1PW91 | 0.879 ± 0.050 243m 2584f |
0.955 ± 0.047 273m 2763f |
0.950 ± 0.041 210m 3009f |
0.947 ± 0.042 216m 3190f |
0.948 ± 0.056 272m 2743f |
0.952 ± 0.023 271m 2736f |
0.952 ± 0.057 273m 2745f |
0.954 ± 0.056 273m 2745f |
0.957 ± 0.021 308m 3444f |
0.955 ± 0.022 267m 2613f |
0.954 ± 0.056 114m 867f |
0.958 ± 0.025 247m 2706f |
0.959 ± 0.022 191m 1589f |
0.958 ± 0.025 307m 3456f |
0.958 ± 0.018 104m 749f |
0.958 ± 0.019 180m 2243f |
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M06-2X | 0.959 ± 0.042 84m 570f |
0.947 ± 0.021 287m 2825f |
0.947 ± 0.019 209m 3100f |
0.950 ± 0.022 84m 570f |
0.952 ± 0.022 84m 570f |
0.952 ± 0.021 138m 1195f |
0.946 ± 0.068 114m 863f |
0.955 ± 0.019 140m 1222f |
0.956 ± 0.019 139m 1214f |
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PBEPBE | 0.914 ± 0.058 242m 2557f |
0.991 ± 0.046 265m 2591f |
0.954 ± 0.033 265m 2591f |
0.986 ± 0.045 264m 2603f |
0.986 ± 0.026 268m 2658f |
0.986 ± 0.026 265m 2598f |
0.989 ± 0.027 266m 2610f |
0.990 ± 0.064 266m 2610f |
0.991 ± 0.025 307m 3455f |
0.990 ± 0.026 266m 2610f |
0.992 ± 0.028 297m 3321f |
0.989 ± 0.060 114m 867f |
0.994 ± 0.030 228m 2492f |
0.993 ± 0.025 265m 2583f |
0.994 ± 0.031 266m 2610f |
0.994 ± 0.022 181m 1595f |
0.993 ± 0.022 201m 2282f |
0.995 ± 0.025 40m 482f |
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PBEPBEultrafine | 0.984 ± 0.032 304m 3416f |
0.989 ± 0.061 107m 802f |
0.989 ± 0.067 112m 814f |
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PBE1PBE | 0.882 ± 0.055 84m 570f |
0.960 ± 0.038 84m 570f |
0.960 ± 0.037 84m 570f |
0.956 ± 0.041 84m 570f |
0.950 ± 0.019 210m 3085f |
0.953 ± 0.021 84m 570f |
0.955 ± 0.022 84m 570f |
0.959 ± 0.022 84m 570f |
0.959 ± 0.021 84m 570f |
0.957 ± 0.022 84m 570f |
0.960 ± 0.021 84m 570f |
0.962 ± 0.025 85m 571f |
0.961 ± 0.021 84m 570f |
0.962 ± 0.025 84m 570f |
0.962 ± 0.021 83m 562f |
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HSEh1PBE | 0.883 ± 0.055 84m 570f |
0.963 ± 0.043 51m 303f |
0.960 ± 0.037 84m 570f |
0.957 ± 0.042 84m 570f |
0.951 ± 0.019 198m 2990f |
0.954 ± 0.019 51m 303f |
0.955 ± 0.021 256m 3063f |
0.960 ± 0.021 51m 303f |
0.960 ± 0.021 81m 551f |
0.958 ± 0.022 84m 570f |
0.960 ± 0.021 84m 570f |
0.962 ± 0.024 51m 303f |
0.961 ± 0.019 51m 303f |
0.962 ± 0.025 84m 570f |
0.962 ± 0.021 84m 571f |
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TPSSh | 0.969 ± 0.066 118m 903f |
0.966 ± 0.063 118m 903f |
0.962 ± 0.066 118m 903f |
0.959 ± 0.021 309m 3461f |
0.959 ± 0.056 119m 904f |
0.963 ± 0.021 308m 3434f |
0.963 ± 0.056 119m 904f |
0.965 ± 0.019 302m 3315f |
0.964 ± 0.061 98m 738f |
0.972 ± 0.023 73m 482f |
0.968 ± 0.019 307m 3407f |
0.967 ± 0.058 119m 904f |
0.965 ± 0.061 101m 737f |
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wB97X-D | 0.948 ± 0.040 309m 3484f |
0.949 ± 0.019 308m 3462f |
0.952 ± 0.020 310m 3508f |
0.957 ± 0.020 308m 3462f |
0.955 ± 0.020 309m 3486f |
0.953 ± 0.020 310m 3508f |
0.956 ± 0.020 308m 3462f |
0.957 ± 0.020 58m 470f |
0.957 ± 0.020 307m 3442f |
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B97D3 | 0.983 ± 0.044 308m 3485f |
0.980 ± 0.024 308m 3480f |
0.983 ± 0.026 308m 3479f |
0.986 ± 0.038 308m 3474f |
0.987 ± 0.022 307m 3429f |
0.986 ± 0.025 305m 3423f |
0.992 ± 0.019 44m 329f |
0.986 ± 0.023 309m 3486f |
0.985 ± 0.059 309m 3486f |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.872 ± 0.057 240m 2572f |
0.955 ± 0.048 265m 2629f |
0.951 ± 0.041 268m 2658f |
0.957 ± 0.046 265m 2662f |
0.943 ± 0.027 266m 2584f |
0.937 ± 0.027 270m 2689f |
0.941 ± 0.031 270m 2689f |
0.950 ± 0.027 258m 2545f |
0.950 ± 0.025 308m 3452f |
0.945 ± 0.027 270m 2680f |
0.948 ± 0.058 213m 3116f |
0.953 ± 0.028 231m 2344f |
0.950 ± 0.072 189m 1546f |
0.948 ± 0.030 107m 371f |
0.959 ± 0.031 186m 1487f |
0.953 ± 0.033 117m 358f |
0.950 ± 0.031 105m 364f |
0.953 ± 0.025 134m 1634f |
0.956 ± 0.039 58m 182f |
0.953 ± 0.035 66m 214f |
0.962 ± 0.024 40m 482f |
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MP2=FULL | 0.889 ± 0.073 19m 103f |
0.955 ± 0.051 213m 1630f |
0.948 ± 0.029 21m 394f |
0.950 ± 0.031 22m 430f |
0.942 ± 0.026 267m 2646f |
0.934 ± 0.045 256m 2369f |
0.939 ± 0.030 253m 2338f |
0.947 ± 0.068 270m 2679f |
0.949 ± 0.025 309m 3457f |
0.940 ± 0.024 162m 1388f |
0.953 ± 0.030 25m 149f |
0.950 ± 0.028 191m 1618f |
0.949 ± 0.024 43m 504f |
0.957 ± 0.029 75m 142f |
0.969 ± 0.049 143m 357f |
0.951 ± 0.023 155m 1281f |
0.956 ± 0.025 25m 87f |
0.948 ± 0.026 87m 847f |
0.955 ± 0.039 58m 182f |
0.951 ± 0.035 66m 214f |
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MP3 | 0.894 ± 0.059 22m 104f |
0.968 ± 0.051 23m 105f |
0.965 ± 0.046 23m 105f |
0.966 ± 0.046 23m 105f |
0.939 ± 0.020 307m 3417f |
0.935 ± 0.020 23m 105f |
0.931 ± 0.021 85m 782f |
0.935 ± 0.071 95m 653f |
0.948 ± 0.027 42m 206f |
0.945 ± 0.027 38m 157f |
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MP3=FULL | 0.938 ± 0.021 309m 3461f |
0.932 ± 0.023 291m 3094f |
0.934 ± 0.075 83m 571f |
0.940 ± 0.063 96m 689f |
0.933 ± 0.070 95m 665f |
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MP4 | 0.970 ± 0.112 51m 395f |
0.955 ± 0.075 192m 1219f |
0.959 ± 0.115 110m 321f |
0.970 ± 0.033 17m 62f |
0.963 ± 0.041 81m 538f |
0.967 ± 0.031 27m 150f |
0.969 ± 0.036 69m 311f |
0.977 ± 0.040 48m 256f |
0.973 ± 0.033 45m 213f |
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MP4=FULL | 0.979 ± 0.064 43m 249f |
0.962 ± 0.053 43m 239f |
0.962 ± 0.034 81m 538f |
0.966 ± 0.042 20m 89f |
0.965 ± 0.052 44m 257f |
0.963 ± 0.029 42m 231f |
0.975 ± 0.041 41m 200f |
0.969 ± 0.031 38m 149f |
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B2PLYP | 0.949 ± 0.020 199m 3019f |
0.952 ± 0.022 203m 2898f |
0.955 ± 0.018 121m 1134f |
0.954 ± 0.059 102m 765f |
0.958 ± 0.064 92m 690f |
0.959 ± 0.019 284m 3210f |
0.957 ± 0.014 16m 42f |
0.961 ± 0.018 120m 1126f |
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B2PLYP=FULL | 0.952 ± 0.047 214m 3176f |
0.948 ± 0.018 140m 2510f |
0.951 ± 0.037 213m 3170f |
0.954 ± 0.059 99m 762f |
0.959 ± 0.063 238m 1662f |
0.956 ± 0.061 237m 1661f |
0.962 ± 0.027 88m 662f |
0.959 ± 0.018 85m 604f |
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B2PLYP=FULLultrafine | 0.949 ± 0.019 199m 2925f |
0.958 ± 0.069 170m 1248f |
0.955 ± 0.067 170m 1248f |
0.962 ± 0.022 63m 498f |
0.959 ± 0.018 63m 498f |
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Configuration interaction | CID | 0.932 ± 0.026 9m 156f |
0.931 ± 0.025 11m 171f |
0.935 ± 0.030 11m 171f |
0.924 ± 0.025 242m 2038f |
0.929 ± 0.087 122m 551f |
0.927 ± 0.122 27m 60f |
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CISD | 0.941 ± 0.040 71m 777f |
0.934 ± 0.026 9m 141f |
0.938 ± 0.029 9m 141f |
0.926 ± 0.025 240m 2019f |
0.918 ± 0.016 19m 193f |
0.925 ± 0.022 11m 183f |
0.930 ± 0.122 27m 60f |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.969 ± 0.049 255m 2457f |
0.961 ± 0.028 21m 368f |
0.964 ± 0.031 22m 404f |
0.952 ± 0.022 229m 1853f |
0.941 ± 0.022 60m 586f |
0.945 ± 0.025 161m 900f |
0.957 ± 0.070 213m 1598f |
0.954 ± 0.020 302m 3269f |
0.947 ± 0.018 153m 1290f |
0.955 ± 0.032 49m 290f |
0.959 ± 0.025 43m 378f |
0.956 ± 0.023 62m 258f |
0.969 ± 0.024 30m 164f |
0.962 ± 0.017 27m 127f |
0.955 ± 0.024 98m 315f |
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QCISD(T) | 0.959 ± 0.048 147m 686f |
0.937 ± 0.113 33m 68f |
0.939 ± 0.112 33m 68f |
0.963 ± 0.111 111m 322f |
0.963 ± 0.034 80m 542f |
0.953 ± 0.119 27m 60f |
0.949 ± 0.118 27m 60f |
0.978 ± 0.028 32m 157f |
0.967 ± 0.022 85m 417f |
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QCISD(T)=FULL | 0.959 ± 0.066 90m 644f |
0.957 ± 0.019 83m 532f |
0.970 ± 0.036 86m 582f |
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Coupled Cluster | CCD | 0.972 ± 0.048 52m 432f |
0.957 ± 0.027 21m 368f |
0.960 ± 0.029 22m 404f |
0.947 ± 0.046 256m 2328f |
0.938 ± 0.023 53m 468f |
0.942 ± 0.024 49m 379f |
0.955 ± 0.027 131m 713f |
0.955 ± 0.017 32m 169f |
0.947 ± 0.018 32m 169f |
0.948 ± 0.033 49m 290f |
0.957 ± 0.024 42m 342f |
0.934 ± 0.170 31m 100f |
0.965 ± 0.022 39m 203f |
0.957 ± 0.017 39m 208f |
0.952 ± 0.020 47m 178f |
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CCSD | 0.944 ± 0.080 148m 718f |
0.933 ± 0.113 33m 68f |
0.934 ± 0.113 32m 67f |
0.954 ± 0.109 110m 321f |
0.946 ± 0.018 123m 1127f |
0.954 ± 0.031 85m 585f |
0.947 ± 0.119 27m 60f |
0.941 ± 0.119 27m 60f |
0.951 ± 0.015 74m 263f |
0.963 ± 0.036 82m 523f |
0.956 ± 0.017 119m 661f |
0.953 ± 0.013 60m 125f |
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CCSD=FULL | 0.950 ± 0.020 139m 1207f |
0.942 ± 0.017 129m 1112f |
0.948 ± 0.063 102m 687f |
0.948 ± 0.016 135m 1113f |
0.951 ± 0.016 111m 557f |
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CCSD(T) | 0.991 ± 0.114 48m 163f |
0.962 ± 0.025 149m 686f |
0.949 ± 0.024 145m 635f |
0.960 ± 0.026 33m 68f |
0.963 ± 0.112 111m 320f |
0.965 ± 0.023 47m 148f |
0.987 ± 0.024 65m 85f |
0.963 ± 0.034 79m 520f |
0.979 ± 0.025 26m 57f |
0.975 ± 0.021 30m 61f |
0.970 ± 0.020 26m 88f |
0.963 ± 0.079 87m 395f |
0.970 ± 0.026 78m 248f |
0.961 ± 0.014 74m 246f |
0.965 ± 0.021 51m 179f |
0.971 ± 0.025 57m 182f |
0.966 ± 0.018 66m 214f |
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CCSD(T)=FULL | 0.971 ± 0.031 30m 95f |
0.956 ± 0.068 102m 658f |
0.963 ± 0.032 69m 353f |
0.958 ± 0.020 70m 347f |
0.966 ± 0.023 40m 108f |
0.971 ± 0.032 54m 244f |
0.964 ± 0.021 51m 181f |
0.959 ± 0.016 29m 112f |
0.969 ± 0.024 58m 191f |
0.966 ± 0.019 47m 122f |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 0.901 ± 0.059 266m 2723f |
0.898 ± 0.046 269m 2711f |
0.913 ± 0.059 268m 2727f |
0.903 ± 0.067 270m 2711f |
0.900 ± 0.058 267m 2689f |
0.900 ± 0.057 266m 2688f |
0.906 ± 0.046 309m 3504f |
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density functional | B1B95 | 0.958 ± 0.049 291m 3304f |
0.957 ± 0.025 291m 3133f |
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B3LYP | 0.968 ± 0.062 267m 2727f |
0.966 ± 0.049 267m 2714f |
0.975 ± 0.092 269m 2731f |
0.969 ± 0.072 267m 2713f |
0.961 ± 0.079 268m 2729f |
0.961 ± 0.079 269m 2750f |
0.963 ± 0.044 310m 3508f |
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PBEPBE | 0.988 ± 0.047 309m 3486f |
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wB97X-D | 0.955 ± 0.015 37m 264f |
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B97D3 | 0.986 ± 0.015 37m 264f |
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Moller Plesset perturbation | MP2 | 0.966 ± 0.067 267m 2706f |
0.949 ± 0.062 268m 2709f |
0.976 ± 0.115 269m 2688f |
0.953 ± 0.074 267m 2668f |
0.963 ± 0.083 271m 2738f |
0.965 ± 0.066 269m 2719f |
0.952 ± 0.024 307m 3458f |
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Coupled Cluster | CCSD | 0.954 ± 0.040 23m 85f |