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Calculated singlet - triplet Gaps for Ne (Neon 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 1891
G3 1594
G3B3 1595
G4 1691
CBS-Q 2067

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-pVTZ
hartree fock HF 6790 6790 4567 4557 4557 1699 4039 4039 2360 1673 2679 4602 3376 2705 1684 1610 1570 1442
density functional BLYP 6398 6398 4460 4458 4458 1805 3847 3847 2382 1790 2725 4497 3252   1792 1735    
B1B95 6675 6675 4525 4523 4523 1823 4025 4025 2421 1804 2747 4553 3395   1806 1744    
B3LYP 6654 6654 4500 4498 4498 1807 4013 4013 2401 1790 2734 4531 3273 2837 1794 1735 1702  
B3LYPultrafine 6654     4498 4498 1807 4013   2401 1790 2734 4531 3384   1794 1735    
B3PW91 6661 6661 4500 4496 4496 1811 4012 4012 2407 1792 2734 4536 3268   1798 1737    
mPW1PW91 6671 6671 4504 4501 4501 1805 4014 4014 2406 1785 2732 4542 3267   1792 1730    
M06-2X 6630 6630 4508 4504 4504 1807 4026 4026 2406 1787 2740 4539 3292   1793 1737    
PBEPBE 6411 6412 4471 4469 4469 1808 3847 3847 2394 1791 2730 4345 3251   1795 1736    
PBEPBEultrafine 6412     4469 4469 1808 3847   2394 1791 2730 4345 3251   1795 1736    
PBE1PBE 6679 6679 4510 4507 4507 1802 4017 4017 2405 1782 2733 4549 3385   1788 1726    
HSEh1PBE 6683 6683 4509 4505 4505 1800 4016 4016 2402 1780 2730 4547 3267   1786 1725    
TPSSh 6667 6667 4503 4499 4499 1810 4011   2405   2736 4541 3382   1796 1735    
wB97X-D   6693   4536   1844   4034     2763 4568 3408     1765    
B97D3 6392     4474   1871   3863   1851 2768   3284     1802    
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-pVTZ
Moller Plesset perturbation MP2 6932 6932 4693 4671 4671 1830 4179 4179 2475   2793 4757 3531 2961 1824 1770 1742  
MP2=FULL 6933 6933 4694 4671 4671 1830 4180 4180 2476 1830 2795 4758 3399 2962 1825 1772 1744  
MP3       4633   1807       1800 2767 4731 3502          
MP3=FULL 6917 6917 4662 4633 4633 1808 4153 4153 2456   2768 4732 3502   1801 1743    
MP4 6915     4628       4157     2773 4731 3509   1807 1751    
MP4=FULL 6916     4628       4158   1811   4732 3509   1807 1752    
B2PLYP 6754 6754 4570 4560 4560 1810 4071 4071 2423 1797 2752 4611 3315   1799 1740    
B2PLYP=FULL 6755 6755 4570 4560 4560 1810 4071 4071 2424   2752 4611 3433   1799 1741    
B2PLYP=FULLultrafine 6711 6711 4532 4527 4527 1768 4027 4027 2388   2715 4563 3384   1754 1690    
Configuration interaction CID 6861 6861 4400 4522     4137     1793                
CISD 6860 6860 4857 4522     4137     1794                
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-pVTZ
Quadratic configuration interaction QCISD 6846 6846 4434 4472 4472 1810 4135 4135 2453   2769 4699 3493   1802 1743    
QCISD(T)       4371     4119     1791 2770 4674 3487   1803 1747    
QCISD(T)=FULL       4371   1811           4675 3488 2929 1803 1748 1721  
QCISD(TQ)       4389   1810       1804   4670 3484 2795 1802 1746 1718  
QCISD(TQ)=FULL       4390   1810           4671 3485 2798 1802 1747 1720  
Coupled Cluster CCD 6846 6846 4435 4472 4472 1808 4134 4134 2454 1800 2767 4699 3324   1801 1741    
CCSD       4469       4134 2453   2768 4699 3492 2815 1801 1742 1714  
CCSD=FULL       4470         2454 1802 2769 4699 3324 2928 1801 1743 1715  
CCSD(T)       4365 4365 1810 4118 4118 2453 1805 2770 4674 3486 2797 1803 1747 1719  
CCSD(T)=FULL       4365           1807 2771 4675 3487 2928 1803 1748 1721  
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-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 3185   3121   3683 3682     2674
density functional B3LYP 3153   3131   3649 3649     2731
PBEPBE                 2727
Moller Plesset perturbation MP2 3300   3236   3830 3831     2801
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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