Using the Bohr model, determine the energy of an electron with n = 8 in a hydrogen atom. How far from the nucleus in angstroms (1 angstrom = 1 latex times /latex 10 –10 m) is the electron in a hydrogen atom if it has an energy of –8.72 latex times /latex 10 –20 J? Unit converter Length, tool for Length conversions. Convert from and to Length units. Popular Length Units for conversion.
Loading a Molecular Structure (MOLECULE)
Critic2 can be used for gas-phase (isolated) molecules as well ascrystals. A molecular structure is loaded using the MOLECULEkeyword. The MOLECULE keyword is most often used for loading an xyz ora similar format generated by a program that works natively withgas-phase molecules (Gaussian, psi4, etc.). However, the moleculargeometry can also be given directly in the input using theMOLECULE/ENDMOLECULE environment or using any of the formats typicallyemployed for crystals (cube, cif, scf.in, etc.). All file formatsvalid in the CRYSTAL keywordare also allowed in MOLECULE. As in the CRYSTAL case, the fileextension is used to interpret the file format.
Because critic2 always works under periodic boundary conditions, itdoes the analysis of molecular structures by placing the molecule atthe center of a supercell large enough to contain it plus aborder. Provided the size of the vacuum is large enough, the resultsof the analysis should be correct. The use of MOLECULE instead ofCRYSTAL changes some of the default behavior in critic2. Namely:
- The default distance units in input and output are angstrom insteadof bohr (use the UNITSkeyword to change this behavior). In particular, this applies to theCartesian coordinates for the atoms in the MOLECULE environment andto the argument for BORDER. In the case of xyz, wfn, wfx, fchk, dat,out, pgout, molden, molden.input, gen, and cube files, the Cartesiancoordinate system in input and output is the same as in the originalfile. The “Input orientation” is read from Gaussian log (output)files,
- The use of symmetry is automatically deactivated. All molecularstructures are run in the P1 space group (equivalent to the C1point group).
- The default critical point search seeding strategy in AUTO is modified. In a crystal,a recursive subdivision of a symmetry-reduced portion of theWigner-Seitz cell is used (SEED WS with DEPTH 1). In a molecule, thedefault is to seed at the center of every interatomic line betweenatom pairs less than 15 bohr apart (SEED PAIR).
- In addition to the supercell, a second smaller cell is defined, the“molecular cell”. The molecular cell can be visualized by using theMOLCELL keyword in WRITE orCPREPORT. The regionoutside the molecular cell is assumed to be vacuum outside molecularspace. Any CPs found outside the molecular cell are discarded, andall downwards gradient paths that exit the molecular cell areassumed to have diverged to infinity.
A simple example of MOLECULE input and the corresponding outputgenerated by critic2 can be found here.Multiple molecular and crystal structures can be read insuccession, same as in CRYSTAL.
Molecular File Formats (xyz, wfn, wfx, log, fchk, dat, out, pgout, molden, molden.input)
A gas-phase molecule can be input using an xyz file, a Gaussianwfn/wfx file, a Gaussian output (log), a Gaussian formatted checkpointfile (fchk), a psi4 output file (dat), an orca output file (out), apostg output file (pgout), or a file in molden format (psi4, ADF,orca, etc.). The molden.input extension is the same as molden (used byorca). The input molecule is enclosed in a box that is larger(default: 10 angstrom) in all directions than the minimal boxencompassing the molecule. If the CUBIC (or CUBE) keyword is given,then a cubic supercell is used. The width of the vacumm around themolecule can be changed with the optional
border.r
argument (bydefault in angstrom, the units can be changed with theUNITS keyword). The moleculeis automatically translated to the center of the supercell. Thetransformation from fractional coordinates referred to theencompassing cell to Cartesian coordinates is made so that the lattercorrespond to the original coordinate system in the input file. Amolecular cell is chosen following the default procedure, see below.DFTB+ gen Format (gen)
A molecule can be read in DFTB+’s gen file format. If no latticevectors are provided, the optional
border.r
and CUBIC (or CUBE)keyword can be used to control the size and shape of the encompassingcell. The same considerations as for xyz files apply. The coordinatesin critic2’s input and output are the same as in the gen file.Cube Files (cube, bincube)
Cube files are also often used to describe molecular structures. Forinstance, the cube files generated by Gaussian’s
cubegen
program. Asin the case of xyz files, the Cartesian coordinate system in the restof the input and in the output is chosen so that it is the same as inthe cube file.Note that, contrary to xyz files, critic2 does not choose the size andshape of the encompassing cell; the cell is given by the cubefile. Hence, the molecule is not translated by critic2, and it shouldbe centered for MOLECULE to work correctly.
Critic2 can be used to convert cube files to binary format in order tosave disk space and reading/writing time. Binary cube files haveextension .bincube, and contain essentially the same information as ausual cube file.
FHIaims inputs and outputs (in, in.next_step, out, own)
Molecular (and crystal) structures can be loaded from an FHIaims“geometry.in” input file. Alternatively, you can also load thestructure from the “geometry.in.next_step” file written by FHIaimsduring a geometry optimization.
The molecular structure can also be loaded from an FHIaims outputfile, which is assumed to have a .out or .own extension. In the caseof a geometry optimization, the last available geometry in the outputfile is read.
Other Crystallographic Formats (cif, scf.in,…)
All CRYSTAL keywords can be replaced by MOLECULE and viceversa, withthe effect discussed above. The behavior of MOLECULE in this case isessentially the same as in the case of a cube file: the encompassingcell is taken from the file, and the molecule is not translated in anyway.
Manual Specification of the Molecular Structure (MOLECULE Environment)
A molecule can be specified directly in the input using the MOLECULEenvironment. The atoms can be given in three different ways:
Each of these lines adds one atom to the molecule: the atom can begiven either with the NEQ keyword followed by the position and theatomic symbol, or by putting the atomic symbol or the atomic number inthe first field. The position (
x.r
, y.r
, z.r
) must be given inCartesian coordinates. The units default to angstrom, but can bechanged using the ANG/ANGSTROM and BOHR/AU keywords, and also with theglobal UNITS keyword.The keywords CUBIC (or CUBE) and BORDER set the size and shape of theencompassing supercell. This cell is taken as the minimal encompassingcell plus a default border of 10 angstrom. This value can be changedwith the BORDER keyword (units: angstrom by default, unless changed bythe global UNITS keyword). The default cell is an orthogonalbox: the three axes have different lengths. To make thecell cubic, use the CUBE/CUBIC keyword.
The Molecular Library (MOLECULE LIBRARY)
A library of molecular structures is provided with critic2, and can beaccessed using the MOLECULE LIBRARY keyword:
The molecular library file is
dat/molecule.dat
, in the root of thecritic2 distribution. The location of the molecular library can bechanged using:The behavior of the LIBRARY keyword is the same as inCRYSTAL.
The Molecular Cell (MOLCELL)
In molecular calculations, it is convenient to define a region ofspace away from the molecule that represents infinity. Critical pointsin this region are discarded because the electron density (andtherefore the gradient) is zero everywhere. Gradient paths that reachthis region are terminated as if they had diverged to infinity.
In molecular systems, critic2 will reserve some space close to theedges of the cell encompassing the molecule for this region. Theremaining (smaller) cell where the molecule is placed is called the“molecular cell”.
When the MOLECULE keyword is used, a molecular cell is automaticallyset up. By default, the molecular cell is chosen as the minimalencompassing cell for the molecule plus 80% of the border or 2 bohr,whichever is larger. Naturally, the molecular cell can not exceed theactual cell. If the molecular structure is loaded from an externalfile (xyz, wfn, etc.), then critic2 will set up both the encompassingand the molecular cells correctly. If the structure source is a cubeor any other file format in which the encompassing cell is read fromthe file, it is the users’ responsibility to leave enough room for themolecular cell.
The size of the molecular cell can be changed after the structure isread using the MOLECELL keyword:
The MOLCELL keyword calculates the smallest box encompassing themolecule and then adds a border to it in order to build the molecularcell. The border length can be controlled by passing anumerical argument (
border.r
, in the default distance units for therun, angstrom if you used MOLECULE to read the structure). Using thiskeyword only makes sense if the molecule is placed close to the centerof the cell and if there enough vacuum between the molecule and thecell edges to contain the molecular cell. If no numerical argument isgiven, border.r
defaults to 10 angstrom. In order to use MOLCELL,the input structure needs to be read using the MOLECULE keyword and thecell needs to be orthogonal.[ų to cm³] (Å:angstrom, cm:centimeter)
Convert ų to cm³
a volume conversion table
How to convert cubic angstroms to cubic centimeters [ų to cm³]:
Vcm³ = 1.0 × 10-24 × Vų
How many cubic centimeters in a cubic angstrom:
If Vų = 1 then
Vcm³ = 1.0 × 10-24 × 1 = 1.0 × 10-24 cm³
If Vų = 1 then
Vcm³ = 1.0 × 10-24 × 1 = 1.0 × 10-24 cm³
How many cubic centimeters in 37 cubic angstroms:
If Vų = 37 then
Vcm³ = 1.0 × 10-24 × 37 = 3.7 × 10-23 cm³
If Vų = 37 then
Vcm³ = 1.0 × 10-24 × 37 = 3.7 × 10-23 cm³
Note: Cubic angstrom is a metric unit of volume. Cubic centimeter is a metric unit of volume.
cubic angstrom | ×10−22, cubic centi- meter | cubic angstrom | ×10−22, cubic centi- meter | cubic angstrom | ×10−22, cubic centi- meter | cubic angstrom | ×10−22, cubic centi- meter | cubic angstrom | ×10−22, cubic centi- meter |
---|---|---|---|---|---|---|---|---|---|
1 | 0.010000000 | 21 | 0.210000000 | 41 | 0.410000000 | 61 | 0.610000000 | 81 | 0.810000000 |
2 | 0.020000000 | 22 | 0.220000000 | 42 | 0.420000000 | 62 | 0.620000000 | 82 | 0.820000000 |
3 | 0.030000000 | 23 | 0.230000000 | 43 | 0.430000000 | 63 | 0.630000000 | 83 | 0.830000000 |
4 | 0.040000000 | 24 | 0.240000000 | 44 | 0.440000000 | 64 | 0.640000000 | 84 | 0.840000000 |
5 | 0.050000000 | 25 | 0.250000000 | 45 | 0.450000000 | 65 | 0.650000000 | 85 | 0.850000000 |
6 | 0.060000000 | 26 | 0.260000000 | 46 | 0.460000000 | 66 | 0.660000000 | 86 | 0.860000000 |
7 | 0.070000000 | 27 | 0.270000000 | 47 | 0.470000000 | 67 | 0.670000000 | 87 | 0.870000000 |
8 | 0.080000000 | 28 | 0.280000000 | 48 | 0.480000000 | 68 | 0.680000000 | 88 | 0.880000000 |
9 | 0.090000000 | 29 | 0.290000000 | 49 | 0.490000000 | 69 | 0.690000000 | 89 | 0.890000000 |
10 | 0.100000000 | 30 | 0.300000000 | 50 | 0.500000000 | 70 | 0.700000000 | 90 | 0.900000000 |
11 | 0.110000000 | 31 | 0.310000000 | 51 | 0.510000000 | 71 | 0.710000000 | 91 | 0.910000000 |
12 | 0.120000000 | 32 | 0.320000000 | 52 | 0.520000000 | 72 | 0.720000000 | 92 | 0.920000000 |
13 | 0.130000000 | 33 | 0.330000000 | 53 | 0.530000000 | 73 | 0.730000000 | 93 | 0.930000000 |
14 | 0.140000000 | 34 | 0.340000000 | 54 | 0.540000000 | 74 | 0.740000000 | 94 | 0.940000000 |
15 | 0.150000000 | 35 | 0.350000000 | 55 | 0.550000000 | 75 | 0.750000000 | 95 | 0.950000000 |
16 | 0.160000000 | 36 | 0.360000000 | 56 | 0.560000000 | 76 | 0.760000000 | 96 | 0.960000000 |
17 | 0.170000000 | 37 | 0.370000000 | 57 | 0.570000000 | 77 | 0.770000000 | 97 | 0.970000000 |
18 | 0.180000000 | 38 | 0.380000000 | 58 | 0.580000000 | 78 | 0.780000000 | 98 | 0.980000000 |
19 | 0.190000000 | 39 | 0.390000000 | 59 | 0.590000000 | 79 | 0.790000000 | 99 | 0.990000000 |
20 | 0.200000000 | 40 | 0.400000000 | 60 | 0.600000000 | 80 | 0.800000000 | 100 | 1.000000000 |
![Angstrom To Bohr Angstrom To Bohr](/uploads/1/1/3/6/113633031/880036569.bmp)
cubic angstroms to cubic centimeters conversion cards
- 1
through
20
cubic angstroms - 1 ų to cm³ = 1.0 × 10-24 cm³
- 2 ų to cm³ = 2.0 × 10-24 cm³
- 3 ų to cm³ = 3.0 × 10-24 cm³
- 4 ų to cm³ = 4.0 × 10-24 cm³
- 5 ų to cm³ = 5.0 × 10-24 cm³
- 6 ų to cm³ = 6.0 × 10-24 cm³
- 7 ų to cm³ = 7.0 × 10-24 cm³
- 8 ų to cm³ = 8.0 × 10-24 cm³
- 9 ų to cm³ = 9.0 × 10-24 cm³
- 10 ų to cm³ = 1.0 × 10-23 cm³
- 11 ų to cm³ = 1.1 × 10-23 cm³
- 12 ų to cm³ = 1.2 × 10-23 cm³
- 13 ų to cm³ = 1.3 × 10-23 cm³
- 14 ų to cm³ = 1.4 × 10-23 cm³
- 15 ų to cm³ = 1.5 × 10-23 cm³
- 16 ų to cm³ = 1.6 × 10-23 cm³
- 17 ų to cm³ = 1.7 × 10-23 cm³
- 18 ų to cm³ = 1.8 × 10-23 cm³
- 19 ų to cm³ = 1.9 × 10-23 cm³
- 20 ų to cm³ = 2.0 × 10-23 cm³
- 21
through
40
cubic angstroms - 21 ų to cm³ = 2.1 × 10-23 cm³
- 22 ų to cm³ = 2.2 × 10-23 cm³
- 23 ų to cm³ = 2.3 × 10-23 cm³
- 24 ų to cm³ = 2.4 × 10-23 cm³
- 25 ų to cm³ = 2.5 × 10-23 cm³
- 26 ų to cm³ = 2.6 × 10-23 cm³
- 27 ų to cm³ = 2.7 × 10-23 cm³
- 28 ų to cm³ = 2.8 × 10-23 cm³
- 29 ų to cm³ = 2.9 × 10-23 cm³
- 30 ų to cm³ = 3.0 × 10-23 cm³
- 31 ų to cm³ = 3.1 × 10-23 cm³
- 32 ų to cm³ = 3.2 × 10-23 cm³
- 33 ų to cm³ = 3.3 × 10-23 cm³
- 34 ų to cm³ = 3.4 × 10-23 cm³
- 35 ų to cm³ = 3.5 × 10-23 cm³
- 36 ų to cm³ = 3.6 × 10-23 cm³
- 37 ų to cm³ = 3.7 × 10-23 cm³
- 38 ų to cm³ = 3.8 × 10-23 cm³
- 39 ų to cm³ = 3.9 × 10-23 cm³
- 40 ų to cm³ = 4.0 × 10-23 cm³
- 41
through
60
cubic angstroms - 41 ų to cm³ = 4.1 × 10-23 cm³
- 42 ų to cm³ = 4.2 × 10-23 cm³
- 43 ų to cm³ = 4.3 × 10-23 cm³
- 44 ų to cm³ = 4.4 × 10-23 cm³
- 45 ų to cm³ = 4.5 × 10-23 cm³
- 46 ų to cm³ = 4.6 × 10-23 cm³
- 47 ų to cm³ = 4.7 × 10-23 cm³
- 48 ų to cm³ = 4.8 × 10-23 cm³
- 49 ų to cm³ = 4.9 × 10-23 cm³
- 50 ų to cm³ = 5.0 × 10-23 cm³
- 51 ų to cm³ = 5.1 × 10-23 cm³
- 52 ų to cm³ = 5.2 × 10-23 cm³
- 53 ų to cm³ = 5.3 × 10-23 cm³
- 54 ų to cm³ = 5.4 × 10-23 cm³
- 55 ų to cm³ = 5.5 × 10-23 cm³
- 56 ų to cm³ = 5.6 × 10-23 cm³
- 57 ų to cm³ = 5.7 × 10-23 cm³
- 58 ų to cm³ = 5.8 × 10-23 cm³
- 59 ų to cm³ = 5.9 × 10-23 cm³
- 60 ų to cm³ = 6.0 × 10-23 cm³
- 61
through
80
cubic angstroms - 61 ų to cm³ = 6.1 × 10-23 cm³
- 62 ų to cm³ = 6.2 × 10-23 cm³
- 63 ų to cm³ = 6.3 × 10-23 cm³
- 64 ų to cm³ = 6.4 × 10-23 cm³
- 65 ų to cm³ = 6.5 × 10-23 cm³
- 66 ų to cm³ = 6.6 × 10-23 cm³
- 67 ų to cm³ = 6.7 × 10-23 cm³
- 68 ų to cm³ = 6.8 × 10-23 cm³
- 69 ų to cm³ = 6.9 × 10-23 cm³
- 70 ų to cm³ = 7.0 × 10-23 cm³
- 71 ų to cm³ = 7.1 × 10-23 cm³
- 72 ų to cm³ = 7.2 × 10-23 cm³
- 73 ų to cm³ = 7.3 × 10-23 cm³
- 74 ų to cm³ = 7.4 × 10-23 cm³
- 75 ų to cm³ = 7.5 × 10-23 cm³
- 76 ų to cm³ = 7.6 × 10-23 cm³
- 77 ų to cm³ = 7.7 × 10-23 cm³
- 78 ų to cm³ = 7.8 × 10-23 cm³
- 79 ų to cm³ = 7.9 × 10-23 cm³
- 80 ų to cm³ = 8.0 × 10-23 cm³
- 81
through
100
cubic angstroms - 81 ų to cm³ = 8.1 × 10-23 cm³
- 82 ų to cm³ = 8.2 × 10-23 cm³
- 83 ų to cm³ = 8.3 × 10-23 cm³
- 84 ų to cm³ = 8.4 × 10-23 cm³
- 85 ų to cm³ = 8.5 × 10-23 cm³
- 86 ų to cm³ = 8.6 × 10-23 cm³
- 87 ų to cm³ = 8.7 × 10-23 cm³
- 88 ų to cm³ = 8.8 × 10-23 cm³
- 89 ų to cm³ = 8.9 × 10-23 cm³
- 90 ų to cm³ = 9.0 × 10-23 cm³
- 91 ų to cm³ = 9.1 × 10-23 cm³
- 92 ų to cm³ = 9.2 × 10-23 cm³
- 93 ų to cm³ = 9.3 × 10-23 cm³
- 94 ų to cm³ = 9.4 × 10-23 cm³
- 95 ų to cm³ = 9.5 × 10-23 cm³
- 96 ų to cm³ = 9.6 × 10-23 cm³
- 97 ų to cm³ = 9.7 × 10-23 cm³
- 98 ų to cm³ = 9.8 × 10-23 cm³
- 99 ų to cm³ = 9.9 × 10-23 cm³
- 100 ų to cm³ = 1.0 × 10-22 cm³
Foods, Nutrients and Calories
NONFAT YOGURT, STRAWBERRY, UPC: 03003406098 contain(s) 53 calories per 100 grams (≈3.53 ounces) [ price ]
31342 foods that contain Riboflavin. List of these foods starting with the highest contents of Riboflavin and the lowest contents of Riboflavin, and Recommended Dietary Allowances (RDAs) for Riboflavin
Gravels, Substances and Oils
Angstrom To Bohr Unit
CaribSea, Freshwater, Instant Aquarium, Kon Tiki weighs 1 601.85 kg/m³ (100.00023 lb/ft³) with specific gravity of 1.60185 relative to pure water. Calculate how much of this gravel is required to attain a specific depth in a cylindrical, quarter cylindrical or in a rectangular shaped aquarium or pond [ weight to volume | volume to weight | price ]
Chloroform [CHCl3] weighs 1 478.8 kg/m³ (92.31847 lb/ft³) [ weight to volume | volume to weight | price | mole to volume and weight | mass and molar concentration | density ]
Volume to weight, weight to volume and cost conversions for Refrigerant R-422A, liquid (R422A) with temperature in the range of -40°C (-40°F) to 60°C (140°F)
Weights and Measurements
A Zettafarad is a SI-multiple (see prefix Exa) of the capacitance unit farad and equal to 1.0 × 10+21 F)
An angle, in geometry, is defined by two rays a and b sharing a common starting point S, called the vertex. These rays can be transformed into each other by a revolution or rotation.
long tn/cm³ to oz/in³ conversion table, long tn/cm³ to oz/in³ unit converter or convert between all units of density measurement.