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6-311+G(2df,2p) In summary; the 6-31G* basis set (defined for the atoms H through Zn) is a split-valence double-zeta polarized basis set that adds to the 6-31G set five d-type Cartesian-Gaussian polarization functions on each of the atoms Li through Ca and ten f-type Cartesian Gaussian polarization functions on each of the atoms Sc through Zn.
The effect of diffuse functions is assessed using an MP4 calculation with the 6-311+G(d, p) basis set. The largest basis set is 6-311+G(3df,2p) used at the MP2 level of theory. A Hartree–Fock geometry optimization with the 6-31G(d) basis set used to give a geometry for: A frequency calculation with the 6-31G(d) basis set to obtain the zero ...
Spartan Spectra & Properties Database (SSPD) – a set of about 252,000 molecules, with structures, energies, NMR and IR spectra, and wave functions calculated using the EDF2 [28] density functional theory with the 6-31G* basis set. [88] Spartan Molecular Database (SMD) – a set of about 100,000 molecules calculated from following models:
STO-nG basis sets are minimal basis sets, where primitive Gaussian orbitals are fitted to a single Slater-type orbital (STO).originally took the values 2 – 6. They were first proposed by John Pople. A minimum basis set is where only sufficient orbitals are used to contain all the electrons in the neutral atom. Thus for the hydrogen atom, only a single 1s orbital is needed, while for a carbon ...
HOMO-1 of telluroxide (PT-O) calculated with the B3LYP functional [13] and 6-31G(d) basis set [14] using Avogadro [15] and GAMESS. [ 16 ] [ 17 ] Addition of 1 equiv of mCPBA to a solution of PT led to an immediate colour change from colourless to yellow.
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EAST RUTHERFORD, N.J. — The ritual began more than two months ago. The night before each game, New York Jets interim head coach Jeff Ulbrich chose a player or two and a coach to share their ...