calculated by b3lyp vs calculated with b3lyp

Both phrases are commonly used in the context of computational chemistry to indicate the method used for calculations. 'Calculated by B3LYP' and 'calculated with B3LYP' are both correct and interchangeable.

Last updated: March 26, 2024 • 578 views

This phrase is correct and commonly used in the context of computational chemistry to indicate that the calculations were performed using the B3LYP method.

"calculated by b3lyp"

This phrase is used to specify that the calculations were carried out using the B3LYP method in computational chemistry.

Examples:

The molecular structure was calculated by B3LYP.
The energy levels were calculated by B3LYP.

Show examples from the web [+]

The intermediate values are calculated by linear interpolation between the two adjacent values.
Losses are calculated by subtracting from 100 the sum of the quantities shown in this column.
The calibration curve is calculated by the least square method.
The calibration curve shall be calculated by the method of least squares.
These indices are calculated by multiplying the Brussels International Index by the change in the economic parity.
Similarly, hourly fees can be calculated by dividing total turnover by number of hours worked.
Thus, the subsidy must be calculated by allocating the amount over export sales.
Someonewithprecision calculated by seven points onEarth where there will be cataclysmic.
The flat-rate payments are to be calculated by the Member States.
GNP figures calculated by the Member States are not always reliable, or comparable either.
Is the information collected by direct reporting or calculated by residual.
The adjustments for movements in exchange rates are calculated by the ECB.
Both nominal and real effective exchange rate statistics are calculated by the ECB.
The resting time is usually calculated by two hours.
The percentage of the third component (c) is calculated by difference.
The levy could be calculated by reference to that data.
The aid will be calculated by holding.
The losses will be calculated by individual farm.
The defined benefit obligation is calculated by independent actuaries using the projected unit credit method.
It can be calculated by taking root-mean-square of the errors of each instrument.

Alternatives:

calculated with B3LYP
computed using B3LYP
determined by B3LYP
evaluated with B3LYP
obtained through B3LYP

This phrase is correct and commonly used in the context of computational chemistry to indicate that the calculations were performed using the B3LYP method.

"calculated with b3lyp"

This phrase is used to specify that the calculations were carried out using the B3LYP method in computational chemistry.

Examples:

The properties were calculated with B3LYP.
The electronic structure was calculated with B3LYP.

Show examples from the web [+]

Therefore, the registration fee should be calculated with regard to these two objective criteria.
Water solubilities calculated with the equation given in Appendix 1 must be seen as a first estimate.
depreciation costs are calculated with the relevant applicable national accountancy rules;
The saved mechanical power under type-approval conditions is to be calculated with formula (7).
The accountable share of saved mechanical power is calculated with formula (8).
depreciation costs are calculated with the relevant applicable national accountancy rules;
This is calculated with the vehicle stationary.
Combined fuel consumption shall be calculated with 2 decimal places.
The resulting power savings are to be calculated with the following formula:
they are calculated with due regard to Article 31.
Body surface area can be calculated with the following equation
Optionally, the u factor may be calculated with equation 57 in paragraph 8.5.2.3.1 of Annex 4 by using a CO2 molar mass (MCO2) of 44,01 g/mol.
Then the total CO2 emission shall be calculated with equation 26:
This value must be calculated with = 3,1416 and rounded off to the nearest cm³.
CO2 shall be calculated with the following formula:
The emission factor shall be calculated with the following equation:
As already noted by the Commission in the opening decision, the interest on the loans was calculated with on a fixed and one variable part.
Emissions savings from co-products can be calculated with the energy-method as is proposed by the COM.
In certain cases with a significant number of variables, the appropriations carried over were calculated with some degree of approximation.
The value adjustment of EUR 5336277 at 31 December 2002 was calculated with regard to the accrued interest for a defaulting debtor.

Alternatives:

calculated by B3LYP
computed using B3LYP
determined by B3LYP
evaluated with B3LYP
obtained through B3LYP

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calculated by b3lyp vs calculated with b3lyp