Olefin strain energy as a predictor of isolability

Data collection contains: Determination of the olefin stratin energy ranges corresponding to isolable, observable and unstable alkenes with contemporary forcefields - Bridgehead alkenes used to determine the olefin strain energy ranges corresponding to isolable, observable, and unstable alkenes; Forcefield energies of alkenes S1-S25 and alkanes S1H2-S25H2; Olefin strain energies of alkenes S1-S25; Olefin strain energies of alkenes S1-S25 computed with different forcefields; Olefin strain energies of alkenes S1-S19 computed with different force fields, plotted against MM1 OS energy; Olefin strain energy calculations for natural products - Forcefield energies or bridgehead alkene natural products or putative bridgehead alkene natural products, and the corresponding alkanes; Olefin strain energies of bridgehead alkene natural products or putative alkene natural products; OPLS_2005 Optimized geometries; Density Functional Theory (DFT) calculations - DFT calculations on NP's giving a measure of the amount of strain energy not captured by the forcefield; B3LYP-D3 optimized geometries and associated energies; A small set of alkenes for rapid estimation of OS cutoffs for other forcefields