DataSheet1_Carbon fixation of CO2 via cyclic reactions with borane in gaseous atmosphere leading to formic acid (and metaboric acid); A potential energy surface (PES) study.ZIP
Abstract POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a
We use the G3//B3LYP method to calculate structures, harmonic vibrational frequencies, and energies at selected local minima and saddle points on the C4H7 potential energy surface. These include the s
In this project, the high-order deformation effects in even-even 246,248No are investigated by means of pairing self-consistent Woods-Saxon-Strutinsky calculations using the potential-energy-surface (
The REGINA code calculates the São Paulo potential version 2 (SPP2) and the Brazilian nuclear potential (BNP). The code also provides nuclear densities obtained from the Dirac-Hartree-Bogoliubov model
A global treatment of the available experimental data on transition frequencies both in the A2Σ+state and in the A2Σ+−X2Π, and B2Σ+−A2Σ+ electronic systems of 16OH molecule was carried out. In this an
