Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Timings Comparison

Timings for methanol

Single point Energy calculations

%mem=24000000
#HF/6-31G* scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0

Times for methods in which the basis set is defined as part of the method.

Geometry optimization calculations

%mem=24000000
#HF/6-31G* opt=z-matrix optcyc=1 scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0

Times for methods in which the basis set is defined as part of the method.