Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
$ConsistentForceFieldPatterns | association of SMARTS patterns and symbolic parameters for the published force field |
$ConsistentForceFieldParameters | list of rules of symbolic parameters and values for the published force field |
$CFFAuxiliaryPatterns | association of SMARTS patterns and symbolic parameters |
$CFFAuxiliaryParameters | list of rules of symbolic parameters and values |
$AllowSymbolicCFFEnergy |
CFFParameterize |
$CFFAuxiliaryPatterns |
$ConsistentForceFieldParameters |
$ConsistentForceFieldParameters |
$CFFAuxiliaryPatterns |
$CFFAuxiliaryParameters |
$ConsistentForceFieldParameters |
$AllowSymbolicCFFEnergy |
CFFParameterize |
$CFFAuxiliaryParameters |
CFFParameterize |
$CFFAuxiliaryPatterns |
$CFFAuxiliaryParameters |
CFFEnergy |
CFFOptimizeGeometry |
|
CFFEnergyReport |
Type | Energy (kcal/mol) |
Stretch | 0 |
Bend | 0 |
Torsion | 0 |
Twist | 0 |
Out-of-Plane | 0 |
Nonbond | 0 |
Stretch-stretch | 0 |
Stretch-bend | 0 |
Bend-bend | 0 |
Bend-bend-twist | 0 |
Oop-oop | 0 |
Constraint | 0 |
Total | 0 |
RMS Gradient (kcal/mol/Å) | 0 |
CFFNormalModes |
NormalModeTable |
S[1] | S[2] | S[3] | |
λ | 2984.94 wavenumbers | 2984.94 wavenumbers | 2984.94 wavenumbers |
Symmetry | C 1 | C 1 | C 1 |
IR active | True | True | True |
r[1,2] | -0.488839 Å | 0.311525 Å | -0.700341 Å |
r[1,3] | 0.85855 Å | 0.288761 Å | -0.0774476 Å |
r[1,4] | -0.354518 Å | 0.308701 Å | 0.778145 Å |
r[1,5] | -0.0151925 Å | -0.908987 Å | -0.000356198 Å |
θ[2,1,3] | -3.43048 ° | -5.56996 ° | 7.21697 ° |
θ[2,1,4] | 7.82537 ° | -5.75497 ° | -0.721928 ° |
θ[2,1,5] | 4.67682 ° | 5.54375 ° | 6.50165 ° |
θ[3,1,4] | -4.67682 ° | -5.54375 ° | -6.50165 ° |
θ[3,1,5] | -7.82537 ° | 5.75497 ° | 0.721928 ° |
θ[4,1,5] | 3.43048 ° | 5.56996 ° | -7.21697 ° |
S[4] | S[5] | S[6] | |
λ | 2823.83 wavenumbers | 1507.02 wavenumbers | 1507.02 wavenumbers |
Symmetry | T d | D 2 | D 2 |
IR active | False | False | False |
r[1,2] | -0.498055 Å | 0 Å | 0 Å |
r[1,3] | -0.498055 Å | 0 Å | 0 Å |
r[1,4] | -0.498055 Å | 0 Å | 0 Å |
r[1,5] | -0.498055 Å | 0 Å | 0 Å |
θ[2,1,3] | 0 ° | -32.0621 ° | 40.4934 ° |
θ[2,1,4] | 0 ° | -19.0373 ° | -48.0133 ° |
θ[2,1,5] | 0 ° | 51.0993 ° | 7.51988 ° |
θ[3,1,4] | 0 ° | 51.0993 ° | 7.51988 ° |
θ[3,1,5] | 0 ° | -19.0373 ° | -48.0133 ° |
θ[4,1,5] | 0 ° | -32.0621 ° | 40.4934 ° |
S[7] | S[8] | S[9] | |
λ | 1345.46 wavenumbers | 1345.46 wavenumbers | 1345.46 wavenumbers |
Symmetry | C 1 | C 1 | C 1 |
IR active | True | True | True |
r[1,2] | -0.00747661 Å | -0.0148425 Å | -0.0272915 Å |
r[1,3] | 0.00745227 Å | -0.0217059 Å | 0.0222338 Å |
r[1,4] | -0.0249871 Å | 0.0172673 Å | 0.00992506 Å |
r[1,5] | 0.0250115 Å | 0.0192811 Å | -0.00486742 Å |
θ[2,1,3] | -0.037151 ° | -55.7737 ° | -7.71807 ° |
θ[2,1,4] | -49.5404 ° | 3.70033 ° | -26.5015 ° |
θ[2,1,5] | 26.7586 ° | 6.7733 ° | -49.0752 ° |
θ[3,1,4] | -26.7586 ° | -6.7733 ° | 49.0752 ° |
θ[3,1,5] | 49.5404 ° | -3.70033 ° | 26.5015 ° |
θ[4,1,5] | 0.037151 ° | 55.7737 ° | 7.71807 ° |