40
Tabela 4.2. Parâmetros estruturais (comprimentos de ligação) obtidos a partir dos cálculos
RHF/6-311
++G(d,p), B3LYP/6-311++G(d,p), PBE1PBE/6-311++G(d,p) e
PBE1PBE/6-311
++G(d,p) (Onsager), sem correção do BSSE.
Compostos Métodos D1 D2 D3 D4 D5 D6(O---H)
RHF
⎯ ⎯ ⎯ ⎯
0,897
⎯
B3LYP
⎯ ⎯ ⎯ ⎯
0,922
⎯
PBE1PBE
⎯ ⎯ ⎯ ⎯
0,918
⎯
PBE1PBE(Onsager)
⎯ ⎯ ⎯ ⎯
0,920
⎯
HF
Experimental
⎯ ⎯ ⎯ ⎯
0,917
a
⎯
RHF 1,454 1,400 1,400 1,077
⎯ ⎯
B3LYP 1,467 1,431 1,431 1,087
⎯ ⎯
PBE1PBE 1,461 1,418 1,418 1,088
⎯ ⎯
PBE1PBE(Onsager) 1,459 1,423 1,423 1,087
⎯ ⎯
C
2
H
4
O
Experimental 1,472
b
1,436
b
1,436
b
1,082
b
⎯ ⎯
RHF 1,453 1,409 1,409 1,076 0,910 1,781
B3LYP 1,466 1,443 1,443 1,085 0,947 1,662
PBE1PBE 1,461 1,43 1,43 1,086 0,943 1,647
PBE1PBE(Onsager) 1,459 1,435 1,435 1,086 0,952 1,594
C
2
H
4
O---HF
Experimental
⎯ ⎯ ⎯ ⎯ ⎯
1,700
c
RHF 1,443 1,384 1,414 1,363
⎯ ⎯
B3LYP 1,457 1,419 1,447 1,383
⎯ ⎯
PBE1PBE 1,452 1,408 1,432 1,373
⎯ ⎯
HO-C
2
H
3
O
PBE1PBE(Onsager) 1,461 1,390 1,440 1,382
⎯ ⎯
RHF 1,443 1,397 1,422 1,355 0,910 1,787
B3LYP 1,456 1,443 1,456 1,371 0,947 1,665
PBE1PBE 1,452 1,43 1,441 1,362 0,943 1,649
HO-C
2
H
3
O---HF
PBE1PBE(Onsager) 1,451 1,448 1,445 1,352 0,953 1,594
RHF 1,454 1,403 1,403 1,504
⎯ ⎯
B3LYP 1,468 1,436 1,435 1,505
⎯ ⎯
PBE1PBE 1,463 1,423 1,421 1,498
⎯ ⎯
H
3
C-C
2
H
3
O
PBE1PBE(Onsager) 1,461 1,427 1,424 1,497
⎯ ⎯
RHF 1,454 1,413 1,412 1,502 0,911 1,767
B3LYP 1,468 1,451 1,446 1,502 0,948 1,649
PBE1PBE 1,462 1,437 1,432 1,495 0,945 1,634
H
3
C-C
2
H
3
O---HF
PBE1PBE(Onsager) 1,461 1,445 1,436 1,494 0,954 1,582
*Valores dos comprimentos de ligação em Angströns (Ǻ)
a
Ref
[80]
,
b
Ref
[81]
e
c
Ref
[82]