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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H4N2 | 9000162 | 4H-Imidazole | ![]() |
|
b | C3H4N2 | 9000173 | 2H-Imidazole | ![]() |
|
c | C3H4N2 | 288324 | 1H-Imidazole | 0.0 | ![]() |
d | C3H4N2 | 288131 | 1H-Pyrazole | 46.5 | ![]() |
semi-empirical | AM1 | 85.1 d |
---|---|---|
PM3 | 177.1 a 23.9 d |
|
MNDOd | 0.0 c 50.8 d |
|
composite | G1 | 56.5 a 64.6 b 0.0 c |
G2MP2 | 61.1 a 68.3 b 0.0 c |
|
G2 | 60.6 a 67.7 b 0.0 c 47.7 d |
|
G3 | 62.2 a 69.3 b 0.0 c 46.8 d |
|
G3B3 | 60.9 a 67.7 b 0.0 c 46.8 d |
|
G3MP2 | 61.8 a 0.0 c 46.2 d |
|
G4 | 61.0 a 67.9 b 0.0 c 46.2 d |
|
CBS-Q | 66.1 a 68.5 b 0.0 c -155.4 d |
|
molecular mechanics | MM3 | 0.0 c 39.4 d |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 31.6 a 308.1 b 0.0 c 28.2 d |
91.1 a 293.4 b 0.0 c 61.4 d |
91.1 a 293.4 b 0.0 c 61.4 d |
94.0 a 280.8 b 0.0 c 50.7 d |
a b d |
48.9 a 242.5 b 0.0 c 55.3 d |
53.6 a 244.4 b 0.0 c 55.9 d |
43.2 a 235.8 b 0.0 c 54.6 d |
50.8 a 243.1 b 0.0 c 55.3 d |
46.2 a 238.6 b 0.0 c 55.6 d |
237.7 b 0.0 c 57.7 d |
53.3 a 241.4 b 0.0 c 55.3 d |
48.6 a 246.8 b 0.0 c 54.2 d |
51.9 a 239.7 b 0.0 c 55.7 d |
NC | 46.8 a 243.1 b 0.0 c 55.2 d |
52.5 a 238.6 b 0.0 c 56.3 d |
NC | 0.0 c 55.7 d |
52.6 a 59.8 b 0.0 c 56.2 d |
density functional | LSDA | NC NC |
109.9 a 313.5 b 0.0 c |
NC NC |
NC NC |
80.6 a 262.8 b 0.0 c |
86.9 a 269.3 b 0.0 c |
88.9 a 265.0 b 0.0 c |
86.2 a 262.0 b 0.0 c |
93.9 a 269.4 b 0.0 c |
90.9 a 267.1 b 0.0 c |
NC |
93.1 a 264.4 b 0.0 c |
91.2 a 276.0 b 0.0 c |
95.1 a 263.7 b 0.0 c |
90.7 a 266.7 b 0.0 c |
94.7 a 260.2 b 0.0 c |
||||
BLYP | 37.2 a 382.7 b 0.0 c 14.6 d |
77.6 a 318.5 b 0.0 c 42.2 d |
77.6 a 318.5 b 0.0 c 42.2 d |
81.3 a 305.9 b 0.0 c 35.4 d |
52.7 a 49.6 b 0.0 c 38.7 d |
59.3 a 273.6 b 0.0 c 38.9 d |
62.9 a 269.6 b 0.0 c 39.8 d |
59.9 a 268.1 b 0.0 c 40.0 d |
67.2 a 275.1 b 0.0 c 40.4 d |
63.6 a 270.8 b 0.0 c 39.8 d |
NC |
67.5 a 269.1 b 0.0 c |
65.5 a 281.7 b 0.0 c 38.4 d |
68.5 a 268.0 b 0.0 c |
65.5 a 271.9 b 0.0 c 39.6 d |
68.9 a 264.3 b 0.0 c |
|||||
B1B95 | 53.5 a 351.2 b 0.0 c 15.5 d |
94.7 a 304.4 b 0.0 c 38.1 d |
94.7 a 304.4 b 0.0 c 38.1 d |
99.1 a 293.3 b 0.0 c 27.5 d |
63.7 a 253.2 b 0.0 c 43.0 d |
49.0 a 253.2 b 0.0 c 11.9 d |
73.3 a 258.1 b 0.0 c 33.5 d |
67.7 a 253.2 b 0.0 c 33.6 d |
75.3 a 260.4 b 0.0 c 34.2 d |
73.0 a 258.2 b 0.0 c 34.6 d |
NC |
75.6 a 256.8 b 0.0 c |
73.3 a 265.4 b 0.0 c 33.4 d |
76.8 a 255.4 b 0.0 c 44.3 d |
72.6 a 258.7 b 0.0 c 43.4 d |
77.0 a 253.0 b 0.0 c |
0.0 c 44.3 d |
||||
B3LYP | 44.7 a 362.7 b 0.0 c 18.5 d |
86.9 a 308.9 b 0.0 c 47.0 d |
86.9 a 308.9 b 0.0 c 47.0 d |
90.3 a 297.0 b 0.0 c 39.1 d |
56.7 a 257.6 b 0.0 c 42.2 d |
63.6 a 264.4 b 0.0 c 42.5 d |
67.3 a 262.1 b 0.0 c 43.2 d |
62.9 a 258.6 b 0.0 c 43.3 d |
70.4 a 265.8 b 0.0 c 43.8 d |
66.9 a 261.9 b 0.0 c 43.1 d |
256.6 b 0.0 c 45.5 d |
71.1 a 260.9 b 0.0 c 43.9 d |
68.3 a 271.6 b 0.0 c 41.7 d |
71.8 a 259.9 b 0.0 c 44.0 d |
NC | 68.4 a 264.0 b 0.0 c 42.9 d |
72.1 a 257.1 b 0.0 c 44.4 d |
NC | 0.0 c 44.0 d |
||
B3LYPultrafine | 86.9 a 308.9 b 0.0 c |
56.7 a 257.6 b 0.0 c 42.2 d |
63.6 a 264.4 b 0.0 c |
67.3 a 262.1 b 0.0 c |
62.9 a 258.6 b 0.0 c |
NC |
71.1 a 260.9 b 0.0 c |
68.3 a 271.7 b 0.0 c |
71.8 a 259.9 b 0.0 c 44.0 d |
68.5 a 264.1 b 0.0 c |
72.1 a 257.1 b 0.0 c 44.4 d |
||||||||||
B3PW91 | 48.9 a 360.5 b 0.0 c 17.9 d |
92.6 a 311.1 b 0.0 c 46.9 d |
92.6 a 311.1 b 0.0 c 46.9 d |
96.1 a 298.6 b 0.0 c 38.5 d |
62.3 a 258.7 b 0.0 c 41.1 d |
69.2 a 265.7 b 0.0 c 41.4 d |
71.8 a 263.1 b 0.0 c 41.9 d |
66.8 a 258.5 b 0.0 c 42.3 d |
74.5 a 265.8 b 0.0 c 42.9 d |
71.5 a 263.5 b 0.0 c 41.8 d |
NC |
74.7 a 261.7 b 0.0 c |
71.9 a 271.0 b 0.0 c 40.8 d |
75.6 a 260.6 b 0.0 c 42.5 d |
71.2 a 263.9 b 0.0 c 41.6 d |
75.6 a 257.9 b 0.0 c |
0.0 c 42.5 d |
||||
mPW1PW91 | 50.0 a 356.1 b 0.0 c 18.6 d |
94.5 a 309.7 b 0.0 c 52.5 d |
94.5 a 309.7 b 0.0 c 48.0 d |
97.8 a 297.3 b 0.0 c 39.2 d |
62.9 a 257.1 b 0.0 c 46.0 d |
69.9 a 264.2 b 0.0 c 46.2 d |
72.8 a 262.0 b 0.0 c 46.7 d |
67.0 a 257.0 b 0.0 c 47.1 d |
74.8 a 264.4 b 0.0 c 43.5 d |
71.8 a 262.0 b 0.0 c 42.5 d |
NC |
75.1 a 260.6 b 0.0 c |
72.3 a 269.3 b 0.0 c 45.7 d |
76.0 a 259.5 b 0.0 c 43.1 d |
71.3 a 262.3 b 0.0 c 42.2 d |
76.0 a 256.9 b 0.0 c |
0.0 c 43.1 d |
||||
M06-2X | 50.5 a 343.1 b 0.0 c |
94.2 a 310.7 b 0.0 c |
94.2 a 96.0 b 0.0 c 53.7 d |
101.2 a 298.7 b 0.0 c |
65.2 a 260.6 b 0.0 c 47.2 d |
71.5 a 266.8 b 0.0 c |
75.2 a 266.1 b 0.0 c |
68.1 a 260.4 b 0.0 c |
74.9 a 266.7 b 0.0 c |
74.4 a 265.6 b 0.0 c |
75.9 a 263.3 b 0.0 c |
74.7 a 273.0 b 0.0 c |
76.4 a 262.3 b 0.0 c |
74.4 a 267.0 b 0.0 c |
76.3 a 259.9 b 0.0 c |
||||||
PBEPBE | 46.5 a 378.4 b 0.0 c 14.5 d |
85.9 a 320.6 b 0.0 c 42.8 d |
85.9 a 320.6 b 0.0 c 42.8 d |
89.8 a 307.6 b 0.0 c 35.0 d |
60.6 a 267.8 b 0.0 c 37.2 d |
67.4 a 274.6 b 0.0 c 37.5 d |
70.2 a 270.4 b 0.0 c 38.1 d |
66.2 a 267.7 b 0.0 c 38.7 d |
73.8 a 275.0 b 0.0 c 39.2 d |
70.5 a 272.3 b 0.0 c 38.1 d |
b |
73.8 a 269.8 b 0.0 c |
71.7 a 280.9 b 0.0 c 37.2 d |
75.1 a 269.1 b 0.0 c 38.9 d |
71.0 a 271.5 b 0.0 c 37.8 d |
75.3 a 265.4 b 0.0 c |
0.0 c 39.0 d |
||||
PBEPBEultrafine | 86.0 a 320.7 b 0.0 c |
60.7 a 267.8 b 0.0 c 37.3 d |
67.5 a 274.7 b 0.0 c |
70.2 a 270.4 b 0.0 c |
66.2 a 267.7 b 0.0 c |
NC |
73.8 a 269.9 b 0.0 c |
71.7 a 280.9 b 0.0 c |
75.1 a 269.1 b 0.0 c |
71.1 a 271.6 b 0.0 c |
75.3 a 265.5 b 0.0 c |
||||||||||
PBE1PBE | 51.6 a 356.6 b 0.0 c |
95.1 a 311.3 b 0.0 c |
95.1 a 311.3 b 0.0 c |
98.6 a 298.9 b 0.0 c |
63.6 a 258.4 b 0.0 c 41.2 d |
63.6 a 258.4 b 0.0 c |
73.6 a 263.3 b 0.0 c |
67.7 a 258.3 b 0.0 c |
75.6 a 265.8 b 0.0 c |
72.3 a 263.3 b 0.0 c |
NC |
76.0 a 262.0 b 0.0 c |
73.2 a 270.7 b 0.0 c |
76.8 a 261.0 b 0.0 c |
72.2 a 263.6 b 0.0 c |
77.0 a 258.4 b 0.0 c |
|||||
HSEh1PBE | 50.8 a 356.9 b 0.0 c |
95.2 a 310.2 b 0.0 c 47.9 d |
95.2 a 310.2 b 0.0 c |
98.3 a 298.1 b 0.0 c |
63.2 a 257.6 b 0.0 c |
70.3 a 264.7 b 0.0 c |
73.2 a 262.5 b 0.0 c 42.0 d |
67.6 a 257.7 b 0.0 c |
75.4 a 265.2 b 0.0 c |
72.4 a 262.6 b 0.0 c |
NC |
75.9 a 261.2 b 0.0 c |
73.0 a 270.3 b 0.0 c |
76.8 a 260.4 b 0.0 c 42.6 d |
72.3 a 263.2 b 0.0 c |
77.0 a 257.7 b 0.0 c |
|||||
TPSSh | NC NC |
84.0 a 313.6 b 0.0 c |
84.0 a 313.6 b 0.0 c |
88.9 a 299.6 b 0.0 c |
56.5 a 258.2 b 0.0 c 39.8 d |
63.0 a 264.7 b 0.0 c |
66.0 a 261.7 b 0.0 c 40.7 d |
60.8 a 258.0 b 0.0 c |
NC NC |
65.1 a 64.2 b 0.0 c 40.5 d |
NC |
68.5 a 260.8 b 0.0 c |
65.5 a 270.1 b 0.0 c |
69.5 a 259.6 b 0.0 c 41.2 d |
65.0 a 262.4 b 0.0 c |
69.6 a 256.6 b 0.0 c |
|||||
wB97X-D | 47.0 a 356.0 b 0.0 c |
96.4 a 309.6 b 0.0 c |
96.4 a 94.3 b 0.0 c 48.7 d |
97.6 a 296.2 b 0.0 c |
61.2 a 61.6 b 0.0 c 43.3 d |
67.9 a 263.9 b 0.0 c |
70.4 a 72.2 b 0.0 c 44.1 d |
65.6 a 256.8 b 0.0 c |
72.8 a 74.0 b 0.0 c 44.8 d |
69.9 a 261.6 b 0.0 c |
NC |
73.2 a 74.6 b 0.0 c 44.5 d |
74.5 a 76.3 b 0.0 c 48.2 d |
73.5 a 76.0 b 0.0 c 44.7 d |
68.9 a 261.2 b 0.0 c |
73.4 a 76.2 b 0.0 c 45.1 d |
|||||
B97D3 | NC |
81.3 a 76.7 b 0.0 c 42.6 d |
NC |
NC |
55.6 a 52.5 b 0.0 c 38.1 d |
NC |
65.4 a 68.9 b 0.0 c 39.1 d |
NC |
68.2 a 65.9 b 0.0 c 39.6 d |
NC |
69.6 a 260.9 b 0.0 c 41.3 d |
68.6 a 265.9 b 0.0 c 39.6 d |
NC |
69.7 a 68.7 b 0.0 c 39.7 d |
NC |
69.9 a 69.2 b 0.0 c 40.1 d |
|||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 10.7 a 357.1 b 0.0 c 19.0 d |
73.9 a 324.7 b 0.0 c 43.1 d |
73.9 a 324.7 b 0.0 c 43.1 d |
77.9 a 311.2 b 0.0 c 35.8 d |
63.6 a 59.9 b 0.0 c 41.3 d |
69.2 a 276.1 b 0.0 c 41.6 d |
72.8 a 274.2 b 0.0 c |
67.4 a 63.5 b 0.0 c 41.2 d |
72.9 a 278.2 b 0.0 c 42.2 d |
75.9 a 275.1 b 0.0 c 42.0 d |
NC |
72.4 a 271.2 b 0.0 c 42.6 d |
71.1 a 287.6 b 0.0 c 40.7 d |
a b d |
NC | 73.9 a 281.6 b 0.0 c |
271.6 b 0.0 c |
NC | 0.0 c 42.4 d |
|
MP2=FULL | 10.9 a 356.9 b 0.0 c |
74.3 a 324.6 b 0.0 c |
74.3 a 324.6 b 0.0 c |
78.2 a 311.1 b 0.0 c |
64.8 a 269.0 b 0.0 c 41.7 d |
70.3 a 275.0 b 0.0 c 42.0 d |
73.8 a 273.0 b 0.0 c 42.8 d |
68.7 a 271.0 b 0.0 c 41.3 d |
74.3 a 277.3 b 0.0 c 42.4 d |
76.3 a 270.7 b 0.0 c |
NC |
73.3 a 270.6 b 0.0 c |
71.9 a 286.8 b 0.0 c |
83.0 a 270.3 b 0.0 c |
NC | 74.4 a 280.2 b 0.0 c |
83.2 a 265.6 b 0.0 c |
||||
ROMP2 | 0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
0.0 c |
|||||||
MP3 | 51.9 a 258.1 b 0.0 c 45.4 d |
95.7 a 263.4 b 0.0 c |
60.4 a 259.1 b 0.0 c |
57.4 a 274.0 b 0.0 c |
260.7 b 0.0 c |
||||||||||||||||
MP3=FULL | 73.0 a 311.6 b 0.0 c |
73.0 a 311.6 b 0.0 c |
79.1 a 300.7 b 0.0 c |
52.9 a 257.1 b 0.0 c 45.8 d |
58.3 a 262.9 b 0.0 c |
62.1 a 262.3 b 0.0 c 46.9 d |
56.3 a 258.7 b 0.0 c |
61.2 a 264.4 b 0.0 c |
61.3 a 256.5 b 0.0 c |
NC |
61.2 a 258.5 b 0.0 c |
58.2 a 273.3 b 0.0 c |
68.4 a 256.2 b 0.0 c |
59.8 a 268.2 b 0.0 c |
0.0 c |
||||||
MP4 | 64.3 a 317.4 b 0.0 c |
48.3 a 261.1 b 0.0 c |
56.5 a 269.0 b 0.0 c |
56.8 a 263.1 b 0.0 c |
276.9 b 0.0 c |
63.4 a 265.5 b 0.0 c |
57.7 a 272.3 b 0.0 c |
a b |
|||||||||||||
MP4=FULL | 64.7 a 317.3 b 0.0 c |
260.0 b 0.0 c |
268.3 b 0.0 c |
NC |
54.8 a 276.1 b 0.0 c |
67.0 a 0.0 c |
270.0 b 0.0 c |
||||||||||||||
B2PLYP | 32.6 a 356.5 b 0.0 c |
82.4 a 312.5 b 0.0 c |
82.4 a 312.5 b 0.0 c |
85.5 a 299.7 b 0.0 c |
56.3 a 259.5 b 0.0 c |
62.8 a 266.2 b 0.0 c |
66.5 a 264.0 b 0.0 c |
61.2 a 260.8 b 0.0 c |
68.2 a 267.9 b 0.0 c |
66.6 a 264.1 b 0.0 c |
NC |
68.7 a 262.5 b 0.0 c |
66.1 a 274.4 b 0.0 c |
71.4 a 263.0 b 0.0 c 44.1 d |
67.0 a 267.5 b 0.0 c |
a b |
|||||
B2PLYP=FULL | 32.7 a 356.4 b 0.0 c |
82.5 a 312.5 b 0.0 c |
82.5 a 312.5 b 0.0 c |
85.6 a 299.7 b 0.0 c |
56.6 a 259.1 b 0.0 c |
63.2 a 265.9 b 0.0 c |
66.7 a 263.6 b 0.0 c |
61.6 a 260.6 b 0.0 c |
68.6 a 267.7 b 0.0 c |
66.7 a 262.8 b 0.0 c |
NC |
69.0 a 262.3 b 0.0 c |
66.4 a 274.2 b 0.0 c |
72.3 a 261.8 b 0.0 c |
67.2 a 267.1 b 0.0 c |
0.0 c |
|||||
Configuration interaction | CID | 79.0 a 304.4 b 0.0 c |
79.0 a 304.4 b 0.0 c |
83.7 a 293.1 b 0.0 c |
52.3 a 249.4 b 0.0 c 49.1 d |
55.0 a 249.8 b 0.0 c |
NC |
||||||||||||||
CISD | 78.4 a 304.8 b 0.0 c |
78.4 a 304.8 b 0.0 c |
82.7 a 292.8 b 0.0 c |
51.2 a 249.0 b 0.0 c 49.2 d |
53.8 a 249.4 b 0.0 c |
NC |
|||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 64.1 a 307.4 b 0.0 c 47.5 d |
64.1 a 307.4 b 0.0 c |
69.0 a 294.7 b 0.0 c |
44.2 a 252.6 b 0.0 c |
49.8 a 258.6 b 0.0 c 46.3 d |
53.4 a 257.0 b 0.0 c 47.3 d |
46.7 a 253.4 b 0.0 c |
51.9 a 259.4 b 0.0 c 46.3 d |
53.6 a 255.0 b 0.0 c |
253.4 b 0.0 c |
49.5 a 267.8 b 0.0 c |
57.8 a 254.7 b 0.0 c |
50.6 a 261.6 b 0.0 c |
|||||||
QCISD(T) | 44.4 a 257.3 b 0.0 c |
47.2 a 258.9 b 0.0 c |
53.4 a 259.5 b 0.0 c |
NC NC |
59.3 a 261.4 b 0.0 c |
0.0 c |
|||||||||||||||
QCISD(T)=FULL | 45.5 a 256.3 b 0.0 c |
55.1 a 260.9 b 0.0 c |
NC NC |
a b |
0.0 c |
||||||||||||||||
Coupled Cluster | CCD | 66.4 a 306.3 b 0.0 c |
66.4 a 306.3 b 0.0 c |
72.8 a 295.1 b 0.0 c |
48.8 a 253.2 b 0.0 c 45.8 d |
54.1 a 258.9 b 0.0 c |
58.0 a 258.3 b 0.0 c |
51.8 a 254.4 b 0.0 c |
56.6 a 260.0 b 0.0 c |
58.2 a 256.0 b 0.0 c |
NC |
57.0 a 254.0 b 0.0 c |
54.2 a 268.7 b 0.0 c |
62.4 a 255.7 b 0.0 c |
56.0 a 263.7 b 0.0 c |
||||||
CCSD | 45.2 a 252.7 b 0.0 c |
54.7 a 255.3 b 0.0 c |
NC |
53.5 a 253.6 b 0.0 c |
50.5 a 268.1 b 0.0 c |
58.9 a 0.0 c |
51.8 a 262.3 b 0.0 c |
||||||||||||||
CCSD=FULL | 46.3 a 251.7 b 0.0 c |
55.0 a 250.8 b 0.0 c |
a b |
51.4 a 267.3 b 0.0 c |
62.3 a 250.6 b 0.0 c |
52.3 a 261.0 b 0.0 c |
|||||||||||||||
CCSD(T) | 44.6 a 257.3 b 0.0 c |
50.4 a 263.7 b 0.0 c |
NC |
47.5 a 259.0 b 0.0 c |
NC |
NC |
NC |
53.6 a 259.3 b 0.0 c |
50.1 a 273.5 b 0.0 c |
a b |
52.3 a 268.0 b 0.0 c |
||||||||||
CCSD(T)=FULL | 8520.0 a 256.3 b 0.0 c |
NC |
54.5 a 258.9 b 0.0 c |
50.9 a 272.6 b 0.0 c |
256.8 b 0.0 c |
266.6 b 0.0 c |
|||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 82.8 a 295.0 b 0.0 c 48.3 d |
31.9 a 244.4 b 0.0 c 58.5 d |
85.1 a 289.8 b 0.0 c 47.0 d |
36.7 a 240.0 b 0.0 c 55.5 d |
91.9 a 286.1 b 0.0 c 46.0 d |
91.7 a 285.8 b 0.0 c 46.0 d |
52.8 a 59.7 b 0.0 c 56.0 d |
||
density functional | B1B95 | 0.0 c 42.0 d |
0.0 c 49.6 d |
|||||||
B3LYP | 82.5 a 312.3 b 0.0 c 39.7 d |
48.5 a 265.6 b 0.0 c 47.8 d |
85.1 a 304.7 b 0.0 c 37.2 d |
52.4 a 260.2 b 0.0 c 44.0 d |
92.5 a 301.0 b 0.0 c 37.9 d |
92.3 a 301.0 b 0.0 c 38.0 d |
72.5 a 73.6 b 0.0 c 44.1 d |
|||
PBEPBE | 75.6 a 75.5 b 0.0 c 39.1 d |
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wB97X-D | 91.9 a 313.1 b 0.0 c |
54.2 a 267.1 b 0.0 c |
94.8 a 305.0 b 0.0 c |
58.7 a 261.0 b 0.0 c |
97.8 a 299.5 b 0.0 c |
97.6 a 299.4 b 0.0 c |
||||
Moller Plesset perturbation | MP2 | 72.0 a 337.7 b 0.0 c 33.8 d |
53.4 a 281.5 b 0.0 c 45.2 d |
75.7 a 323.1 b 0.0 c 33.1 d |
59.6 a 275.7 b 0.0 c 42.0 d |
82.7 a 324.9 b 0.0 c 33.5 d |
82.2 a 324.3 b 0.0 c 33.4 d |
78.5 b 0.0 c 42.7 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 c 41.3 d |
0.0 c 43.5 d |
0.0 c 43.5 d |
||
MP2FC// B3LYP/6-31G* | 0.0 c 41.0 d |
|||||
MP2FC// MP2FC/6-31G* | 0.0 c 44.7 d |
0.0 c 42.2 d |
||||
MP4// HF/6-31G* | 0.0 c 44.9 d |
|||||
MP4// MP2/6-31G* | 0.0 c 50.4 d |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c 44.9 d |
0.0 c 47.7 d |
0.0 c 47.7 d |
||
CCSD(T)// HF/6-31G* | 0.0 c 43.4 d |
0.0 c 45.8 d |
0.0 c 45.8 d |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 c 45.3 d |
0.0 c 45.3 d |
||||
CCSD// MP2FC/6-31G* | 0.0 c 50.3 d |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 c 47.8 d |