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Calculated singlet - triplet Gaps for He (Helium atom)

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Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical PM6  
composite G2 2905
G3 1980
G3B3 1981
G4 2230

Methods with standard basis sets
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 5259 5259 3822 3822 3822 3822 2806 2806 3822 2789 2806 3817 2486 2284 1852 1818 1812 1805 1807
density functional BLYP 5346 5346 3903 3903 3903 3903 2914 2914 3903 2872 2914 3899 2594   1972 1943   1930 1934
B1B95 5320 5320 3883 3883 3883 3883 2873 2873 3883 2865 2873 3878 2555   1949 1923   1911 1916
B3LYP 5357 5357 3914 3914 3914 3914 2916 2916 3914 2878 2916 3909 2597 2395 1974 1944 1941 1932 1935
B3LYPultrafine 5357     3914 3914 3914 2916   3914 2878 2916 3909 2597   1974 1944   1932 1935
B3PW91 5324 5324 3882 3882 3882 3882 2880 2880 3882 2841 2880 3877 2561   1943 1915   1905 1908
mPW1PW91 5310 5310 3870 3870 3870 3870 2869 2869 3870 2834 2869 3865 2550   1931 1903   1892 1895
M06-2X 5296 5296 3882 3882 3882 3882 2863 2863 3882 2885 2864 3877 2550   1962 1932   1921 1923
PBEPBE 5299 5299 3855 3855 3855 3855 2857 2857 3855 2819 2857 3850 2537   1918 1889   1878 1881
PBEPBEultrafine 5299     3855 3855 3855 2857   3855 2819 2857 3850 2537   1918 1889   1878 1881
PBE1PBE 5306 5306 3864 3864 3864 3864 2860 2860 3864 2827 2860 3859 2540   1919 1889   1879 1882
HSEh1PBE 5306 5306 3865 3865 3865 3865 2862 2862 3865 2829 2863 3860 2543   1922 1892   1882 1884
TPSSh 5326 5326 3890 3890 3890 3890 2884 2884 3890 2853 2884 3885 2567 2365 1952 1924 1920 1914 1917
wB97X-D 5339 5339 3902 3902 3902 3902 2899 2899 3902 2860 2899 3897 2580 2375 1957 1929 1925 1914 1920
B97D3 5372 5372 3931 3931 3931 3931 2918 2918 3931 2864 2918 3926 2599 2391 1979 1953 1948 1941 1945
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 5290 5290 3852 3852 3889 3889 2840 2871 3889 2862 2876 3885 2571 2374 1921 1904 1904 1874 1893
MP2=FULL 5290 5290 3852 3852 3889 3889 2840 2871 3889 2862 2876 3885 2571 2374 1921 1904 1904 1874 1893
MP3       3859   3903       2875 2890 3899 2584         1889 1906
MP3=FULL 5297 5297 3859 3859 3903 3903 2847 2884 3903 2875 2890 3899 2584   1935 1916   1889 1906
MP4 5298     3861       2886   2877 2893 3902 2586   1938 1918   1891 1907
MP4=FULL 5298     3861       2886   2877   3902 2586   1938 1918   1891 1907
B2PLYP 5339 5339 3900 3900 3911 3911 2896 2906 3911 2880 2907 3906 2592   1959 1932   1915 1922
B2PLYP=FULL 5339 5339 3900 3900 3911 3911 2896 2906 3911 2880 2907 3906 2592   1959 1932   1915 1922
B2PLYP=FULLultrafine 5330 5330 3890 3890 3890 3890 2886 2886 3890 2858 2886 3885 2566   1938 1906   1893 1896
Configuration interaction CID 5299 5299 3862 3862     2849     2878   3903 2586         1892 1908
CISD 5299 5299 3862 3862     2849     2878   3903 2586         1892 1908
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 5299 5299 3862 3862 3907 3907 2849 2887 3907 2878 2893 3903 2586   1939 1918   1892 1908
QCISD(T)       3862     2849     2878 2893 3903 2586   1939 1918   1892 1908
QCISD(T)=FULL       3862   3907       2878   3903 2586 2388 1939 1918 1917 1892 1908
QCISD(TQ)       3862   3907       2878   3903 2586 2388 1939 1918 1917 1892 1908
QCISD(TQ)=FULL       3862   3907       2878   3903 2586 2388 1939 1918 1917 1892 1908
Coupled Cluster CCD 5299 5299 3862 3862 3907 3907 2849 2886 3907 2878 2893 3903 2586   1939 1918   1892 1908
CCSD       3862 3907 3907 2849 2887 3907 2878 2893 3903 2586 2388 1939 1918 1917 1892 1908
CCSD=FULL       3862         3907 2878 2893 3903 2586 2388 1939 1918 1917 1892 1908
CCSD(T)       3862 3907 3907 2849 2887 3907 2878 2893 3903 2586 2388 1939 1918 1917 1892 1908
CCSD(T)=FULL       3862           2878 2893 3903 2586 2388 1939 1918 1917 1892 1908
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF     2806 2806   3822     2806
density functional BLYP                 2914
B1B95                 2873
B3LYP     2916 2916   3914     2916
B3LYPultrafine                 2916
B3PW91                 2880
mPW1PW91                 2869
M06-2X                 2864
PBEPBE                 2857
PBEPBEultrafine                 2857
PBE1PBE                 2860
HSEh1PBE                 2863
TPSSh                 2884
wB97X-D     2899 2899   3902     2899
B97D3                 2918
Moller Plesset perturbation MP2     2840 2840   3852     2890
MP2=FULL                 2890
MP3                 2903
MP3=FULL                 2903
MP4                 2905
MP4=FULL                 2905
B2PLYP                 2911
B2PLYP=FULL                 2911
B2PLYP=FULLultrafine                 2886
Configuration interaction CID                 2905
CISD                 2905
Quadratic configuration interaction QCISD                 2905
QCISD(T)                 2905
QCISD(T)=FULL                 2905
QCISD(TQ)                 2905
QCISD(TQ)=FULL                 2905
Coupled Cluster CCD                 2905
CCSD                 2905
CCSD=FULL                 2905
CCSD(T)                 2905
CCSD(T)=FULL                 2905
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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