return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for C4H4O2 (2(5H)-Furanone)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
density functional M06-2X   ov        
B97D3           ov
Moller Plesset perturbation B2PLYP=FULLultrafine ov   ov ov ov  
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
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.