Chemistry

Basics

Basics


We are searching data for your request:

Forums and discussions:
Manuals and reference books:
Data from registers:
Wait the end of the search in all databases.
Upon completion, a link will appear to access the found materials.

Quality of energies calculated by quantum chemistry

We want the following isomeric molecular structures of C.4H6regard:

  1. [1,3-butadiene] (transoid)
  2. Cyclobutene
  3. [1,2-butadiene]
  4. [1-butyne]
  5. Methylene cyclopropane
  6. Bicyclobutane
  7. [1-methylcyclopropene]
Tab. 1
Calculated energies with different methods in kcal / mol relative to the energy of [1 = butadiene]
Base2345678Error [1]
exp.8,611,212,413,221,725,631,9
MNDO-4,12,14,67,28,935,124,79,3
PM3-1,36,67,04,713,538,226,37,8
HFSTO-3G-12,8-12,58,5-5,35,811,622,315,3
HF3-21G3,618,011,39,225,645,747,28,0
HFDZP7,813,614,313,421,531,839,12,7
HFTZP7,715,713,513,423,134,739,83,6
MP26-31G (d, p)4,87,912,310,016,420,329,93,3
MP46-31G (d, p) [2]7,410,112,212,518,525,232,81,1
CCSD (T)6-31G (d, p) [2]9,210,612,514,119,126,533,71,1
BLYP6-311G (2d, 2p) [2]9,717,010,816,422,134,838,34,0
BPW916-311G (2d, 2p) [2]8,611,110,116,017,225,333,51,7
B3LYP6-311G (2d, 2p) [2]9,314,611,315,920,531,337,02,8
exp.8,611,212,413,221,725,631,9

[1] Error = mean absolute deviation [2] Energy calculated for the MP2 geometry


Video: Βασικά καλησπέρα σας Στάθης Ψάλτης 1982 dvd rip (July 2022).


Comments:

  1. JoJojar

    I apologize for interfering ... But this topic is very close to me.I can help with the answer.

  2. Iphitus

    Bravo, what the correct words ..., a great idea

  3. Linley

    every day is like the previous one. each post by the author is different from the previous one. conclusion: read the author :)

  4. Nikazahn

    Very useful idea

  5. Akecheta

    Excellent message congratulate)))))

  6. Matchitehew

    Yes, I see you are already local here ..

  7. Tung

    Excellent)))))))

  8. Terran

    I apologize, but in my opinion you are wrong. I can defend my position.



Write a message