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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 | C3H5OH | 16545689 | Cyclopropanol | ![]() |
|
b | CH3COCH3 | 67641 | Acetone | 0.0 | ![]() |
c | CH3CH2CHO | 123386 | Propanal | 31.1 | ![]() |
d | C3H6O | 107186 | 2-Propen-1-ol | 93.5 | ![]() |
e | C3H6O | 75569 | Propylene oxide | 123.4 | ![]() |
f | C3H6O | 503300 | Oxetane | 136.6 | ![]() |
g | C3H6O | 29456040 | Acetone enol | 179.1 | ![]() |
semi-empirical | AM1 | -287.9 e |
---|---|---|
PM3 | 0.0 b -126.2 d -285.8 e |
|
PM6 | 0.0 b -151.9 g |
|
MNDOd | 0.0 b 7.8 c 110.3 e |
|
composite | G1 | 129.9 a 0.0 b 32.0 c 102.7 d 129.6 e 396.7 f 55.4 g |
G2MP2 | 125.8 a 0.0 b 31.5 c 102.5 d 128.0 e 393.5 f 55.2 g |
|
G2 | 126.7 a 0.0 b 31.7 c 103.0 d 128.7 e 361.2 f 55.5 g |
|
G3 | -215.5 a 0.0 b -308.5 c -240.1 d -211.1 e 21.7 f -288.7 g |
|
G3B3 | 121.2 a 0.0 b 29.9 c 96.2 d 126.9 e 341.4 f 49.8 g |
|
G3MP2 | 0.0 b 30.6 c 129.1 e |
|
G4 | 120.8 a 0.0 b 30.3 c 97.5 d 93.0 e 339.4 f 51.5 g |
|
CBS-Q | 17.2 a 0.0 b -75.9 c -5.7 d 20.3 e 251.9 f -55.4 g |
|
molecular mechanics | MM3 | 0.0 b 27.1 c 198.8 e |
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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 102.4 a 0.0 b 26.6 c 132.7 d 57.6 e 284.2 f 80.8 g |
145.3 a 0.0 b 26.6 c 100.7 d 158.3 e 377.5 f 48.3 g |
145.3 a 0.0 b 26.6 c 100.7 d 158.3 e 377.5 f 48.3 g |
136.1 a 0.0 b 32.9 c 93.2 d 168.6 e 403.8 f 49.5 g |
148.1 a 0.0 b 27.8 c 126.0 d 141.4 e 392.7 f 80.2 g |
134.8 a 0.0 b 28.3 c 113.1 d 141.4 e 392.1 f 66.9 g |
132.0 a 0.0 b 29.7 c 102.9 d 142.9 e 393.3 f 61.9 g |
152.5 a 0.0 b 26.4 c 123.2 d 146.9 e 396.2 f 78.5 g |
135.7 a 0.0 b 27.3 c 106.9 d 145.6 e 394.6 f 62.3 g |
138.0 a 0.0 b 28.3 c 114.4 d 141.0 e 391.9 f 66.6 g |
0.0 b 29.6 c 142.4 e 61.2 g |
-546.8 a 0.0 b -653.3 c -579.5 d -537.0 e -287.4 f -620.8 g |
139.9 a 0.0 b 26.8 c 111.8 d 147.6 e 396.4 f 65.0 g |
135.0 a 0.0 b 28.5 c 103.5 d 141.7 e 393.3 f 59.4 g |
0.0 b 29.1 c |
133.1 a 0.0 b 28.4 c 100.8 d 144.3 e 390.9 f 60.4 g |
134.1 a 0.0 b 29.2 c 101.1 d 141.2 e 392.5 f 58.9 g |
0.0 b 29.2 c |
0.0 b 28.5 c 141.7 e |
0.0 b |
0.0 b 28.9 c |
-549.7 a 0.0 b -654.6 c -345.3 d -542.7 e -534.6 f -625.1 g |
density functional | LSDA | NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
||||||
BLYP | 144.3 a 0.0 b 27.3 c 150.0 d 68.6 e 285.2 f 77.1 g |
171.3 a 0.0 b 26.4 c 132.6 d 145.8 e 361.1 f 67.2 g |
171.3 a 0.0 b 26.4 c 132.6 d 145.8 e 361.1 f 67.2 g |
158.2 a 0.0 b 30.7 c 118.7 d 146.5 e 376.3 f 64.4 g |
-586.1 a 0.0 b -710.9 c -395.1 d -611.2 e -373.2 f -665.2 g |
141.4 a 0.0 b 27.6 c 117.7 d 127.2 e 365.2 f 62.4 g |
134.6 a 0.0 b 29.7 c 104.2 d 129.9 e 367.9 f 57.0 g |
154.8 a 0.0 b 26.6 c 125.5 d 136.6 e 374.2 f 71.1 g |
139.5 a 0.0 b 27.5 c 111.0 d 135.8 e 373.6 f 56.7 g |
139.5 a 0.0 b 27.4 c 114.7 d 126.3 e 363.7 f 58.8 g |
0.0 b 29.7 c 51.5 g |
136.5 a 0.0 b 28.1 c 103.3 d 374.5 f 54.5 g |
140.2 a 0.0 b 26.4 c 114.5 d 131.7 e 365.1 f 57.7 g |
134.9 a 0.0 b 28.5 c 103.2 d 131.2 e 371.4 f 51.9 g |
126.0 a 0.0 b 27.8 c 127.4 e 361.3 f 49.6 g |
131.2 a 0.0 b 29.2 c 369.2 f 49.8 g |
0.0 b 28.5 c 131.2 e |
c |
0.0 b 29.2 c |
||||
B1B95 | 114.6 a 0.0 b 27.3 c 147.8 d 53.9 e 279.3 f 78.1 g |
141.0 a 0.0 b 27.1 c 126.0 d 128.8 e 354.3 f 60.0 g |
141.0 a 0.0 b 27.1 c 126.0 d 128.8 e 354.3 f 60.0 g |
126.6 a 0.0 b 31.6 c 113.9 d 129.5 e 372.4 f 57.8 g |
121.6 a 0.0 b 27.4 c 127.6 d 109.7 e 355.7 f 69.9 g |
121.6 a 0.0 b 27.4 c 127.6 d 82.4 e 355.7 f 69.9 g |
104.8 a 0.0 b 29.8 c 105.5 d 105.6 e 357.3 f 53.7 g |
125.3 a 0.0 b 26.3 c 125.6 d 110.5 e 361.9 f 69.0 g |
109.0 a 0.0 b 27.4 c 110.0 d 109.8 e 361.5 f 53.4 g |
108.3 a 0.0 b 28.0 c 113.6 d 102.9 e 353.2 f 54.8 g |
0.0 b 29.8 c 49.5 g |
107.5 a 0.0 b 28.5 c 104.7 d 362.7 f 52.1 g |
111.0 a 0.0 b 26.8 c 114.1 d 109.4 e 356.9 f 55.1 g |
104.6 a 0.0 b 28.7 c 103.6 d 110.7 e 357.1 f 48.7 g |
100.0 a 0.0 b 28.3 c 98.7 d 111.2 e 352.1 f 48.3 g |
102.5 a 0.0 b 29.5 c 99.5 d 109.6 e 355.5 f 47.5 g |
0.0 b 28.7 c 110.7 e |
0.0 b |
0.0 b 29.5 c |
||||
B3LYP | 130.2 a 0.0 b 27.2 c 145.9 d 63.6 e 282.9 f 77.6 g |
160.0 a 0.0 b 27.1 c 126.9 d 147.3 e 364.3 f 62.9 g |
160.0 a 0.0 b 27.1 c 126.9 d 147.3 e 364.3 f 62.9 g |
146.8 a 0.0 b 32.0 c 113.9 d 149.3 e 380.9 f 60.4 g |
143.1 a 0.0 b 28.1 c 127.1 d 126.1 e 367.7 f 72.4 g |
131.8 a 0.0 b 28.4 c 116.0 d 126.3 e 367.7 f 61.1 g |
126.0 a 0.0 b 30.3 c 103.6 d 128.7 e 370.1 f 55.9 g |
146.2 a 0.0 b 26.9 c 123.9 d 134.7 e 375.6 f 70.3 g |
130.4 a 0.0 b 27.9 c 108.8 d 133.9 e 375.1 f 55.3 g |
130.8 a 0.0 b 28.2 c 113.4 d 125.4 e 366.6 f 57.8 g |
0.0 b 30.2 c 129.2 e 51.1 g |
-622.0 a 0.0 b -721.4 c -647.8 d -616.8 e -374.2 f -696.6 g |
131.9 a 0.0 b 27.2 c 113.0 d 131.0 e 368.4 f 57.0 g |
126.5 a 0.0 b 29.0 c 102.1 d 129.4 e 373.0 f 50.8 g |
0.0 b 29.6 c |
119.6 a 0.0 b 28.5 c 95.6 d 127.4 e 364.9 f 49.4 g |
-407.0 a 0.0 b -501.0 c -433.7 d -402.6 e -159.5 f -481.5 g |
0.0 b 29.8 c |
0.0 b 29.0 c 129.4 e |
0.0 b |
0.0 b 28.8 c |
0.0 b 29.8 c |
|
B3LYPultrafine | 160.0 a 0.0 b 27.0 c 126.9 d 364.2 f 62.9 g |
143.1 a 0.0 b 28.1 c 127.1 d 126.1 e 367.7 f 72.4 g |
131.8 a 0.0 b 28.4 c 116.0 d 367.7 f 61.1 g |
125.9 a 0.0 b 30.3 c 103.6 d 370.1 f 55.9 g |
146.1 a 0.0 b 26.9 c 123.9 d 375.6 f 70.3 g |
0.0 b 28.2 c |
0.0 b 30.2 c 51.1 g |
128.0 a 0.0 b 28.7 c 102.2 d 375.9 f 53.4 g |
131.8 a 0.0 b 27.2 c 113.0 d 368.4 f 56.9 g |
126.5 a 0.0 b 29.0 c 102.1 d 373.0 f 50.8 g |
119.6 a 0.0 b 28.5 c 95.6 d 364.9 f 49.4 g |
123.7 a 0.0 b 29.7 c 97.1 d 128.0 e 371.3 f 49.2 g |
0.0 b 28.8 c |
0.0 b 29.8 c |
|||||||||
B3PW91 | 123.9 a 0.0 b 27.7 c 151.0 d 59.7 e 282.5 f 80.1 g |
147.4 a 0.0 b 27.9 c 128.6 d 141.1 e 358.0 f 61.9 g |
147.4 a 0.0 b 27.9 c 128.6 d 141.1 e 358.0 f 61.9 g |
134.3 a 0.0 b 32.7 c 116.4 d 142.9 e 375.0 f 60.1 g |
129.0 a 0.0 b 28.6 c 129.1 d 116.7 e 359.4 f 71.4 g |
117.4 a 0.0 b 29.0 c 117.7 d 116.9 e 359.4 f 59.8 g |
112.1 a 0.0 b 30.5 c 106.8 d 118.5 e 360.7 f 55.4 g |
132.4 a 0.0 b 26.9 c 126.3 d 123.7 e 365.1 f 70.1 g |
116.1 a 0.0 b 28.1 c 110.7 d 123.0 e 364.7 f 54.5 g |
116.6 a 0.0 b 28.8 c 115.1 d 115.5 e 357.4 f 56.7 g |
0.0 b 30.5 c 51.1 g |
114.3 a 0.0 b 29.0 c 105.4 d 365.4 f 53.2 g |
118.6 a 0.0 b 27.7 c 115.4 d 121.0 e 359.9 f 56.8 g |
112.2 a 0.0 b 29.3 c 104.4 d 117.9 e 361.4 f 50.1 g |
107.7 a 0.0 b 28.9 c 117.5 e 355.4 f 50.2 g |
110.0 a 0.0 b 30.0 c 116.9 e 359.9 f 49.0 g |
0.0 b 29.3 c 117.9 e |
0.0 b 29.3 c |
0.0 b 30.0 c |
||||
mPW1PW91 | 119.1 a 0.0 b 27.5 c 149.8 d 57.2 e 279.9 f 79.8 g |
143.0 a 0.0 b 27.7 c 127.0 d 143.8 e 356.3 f 60.6 g |
143.0 a 0.0 b 27.7 c 127.0 d 139.7 e 356.3 f 60.6 g |
130.5 a 0.0 b 32.7 c 115.4 d 142.3 e 374.3 f 59.2 g |
125.8 a 0.0 b 28.5 c 129.0 d 119.1 e 358.2 f 71.4 g |
113.9 a 0.0 b 28.9 c 117.4 d 119.3 e 358.2 f 59.4 g |
108.9 a 0.0 b 30.6 c 106.5 d 121.0 e 359.7 f 55.0 g |
129.5 a 0.0 b 26.9 c 126.4 d 125.9 e 363.7 f 70.2 g |
113.0 a 0.0 b 28.1 c 110.6 d 121.4 e 363.3 f 54.3 g |
113.3 a 0.0 b 28.8 c 115.0 d 113.9 e 356.1 f 56.4 g |
0.0 b 30.6 c 51.1 g |
111.3 a 0.0 b 29.1 c 105.4 d 364.2 f 53.0 g |
115.7 a 0.0 b 27.7 c 115.4 d 123.7 e 359.0 f 56.7 g |
109.3 a 0.0 b 29.4 c 104.6 d 120.3 e 360.1 f 50.0 g |
105.2 a 0.0 b 29.0 c 100.3 d 116.3 e 354.6 f 50.3 g |
107.1 a 0.0 b 30.1 c 100.5 d 358.6 f 48.8 g |
0.0 b 29.4 c 116.4 e |
0.0 b 29.4 c |
0.0 b 30.1 c |
||||
M06-2X | 107.9 a 0.0 b 26.6 c 142.4 d 275.8 f 77.6 g |
131.4 a 0.0 b 25.7 c 113.7 d 354.9 f 52.5 g |
-627.5 a 0.0 b -733.2 c -430.5 d -627.4 e -403.9 f -706.4 g |
119.4 a 0.0 b 31.7 c 104.9 d 374.0 f 50.1 g |
-434.1 a 0.0 b -523.7 c -429.7 d -441.8 e -190.6 f -486.2 g |
104.9 a 0.0 b 27.3 c 109.6 d 359.8 f 53.0 g |
99.9 a 0.0 b 29.3 c 99.4 d 361.2 f 48.2 g |
119.1 a 0.0 b 25.8 c 119.0 d 366.2 f 63.4 g |
102.7 a 0.0 b 26.5 c 103.1 d 365.0 f 48.0 g |
103.5 a 0.0 b 27.2 c 107.5 d 107.5 e 358.6 f 49.9 g |
101.0 a 0.0 b 28.1 c 97.7 d 365.7 f 46.3 g |
103.8 a 0.0 b 26.2 c 106.4 d 361.4 f 48.7 g |
99.5 a 0.0 b 28.1 c 97.0 d 109.9 e 361.9 f 43.3 g |
93.8 a 0.0 b 27.7 c 92.0 d 357.5 f 41.8 g |
97.9 a 0.0 b 29.0 c 109.2 e 360.8 f 42.1 g |
0.0 b 28.0 c |
0.0 b 29.0 c |
||||||
PBEPBE | 132.4 a 0.0 b 27.8 c 156.5 d 60.9 e 281.6 f 77.9 g |
153.8 a 0.0 b 27.1 c 136.6 d 136.6 e 351.4 f 66.0 g |
153.8 a 0.0 b 27.1 c 136.6 d 136.6 e 351.4 f 66.0 g |
141.3 a 0.0 b 31.7 c 123.8 d 138.5 e 368.9 f 64.0 g |
132.3 a 0.0 b 27.9 c 132.3 d 113.7 e 353.0 f 71.5 g |
120.9 a 0.0 b 28.2 c 121.1 d 113.8 e 353.1 f 60.2 g |
114.7 a 0.0 b 30.2 c 109.0 d 116.2 e 355.4 f 55.6 g |
135.1 a 0.0 b 26.7 c 129.9 d 121.6 e 360.0 f 70.3 g |
119.1 a 0.0 b 27.9 c 114.5 d 121.0 e 359.7 f 55.0 g |
118.7 a 0.0 b 28.1 c 117.8 d 112.0 e 350.3 f 56.6 g |
0.0 b 30.2 c 50.2 g |
116.5 a 0.0 b 28.7 c 107.8 d 360.8 f 53.1 g |
121.0 a 0.0 b 27.2 c 118.7 d 353.2 f 56.7 g |
113.9 a 0.0 b 29.0 c 106.8 d 115.6 e 355.5 f 49.7 g |
108.0 a 0.0 b 28.6 c 100.7 d 113.9 e 348.5 f 49.2 g |
110.6 a 0.0 b 29.7 c 101.1 d 114.1 e 353.6 f 47.9 g |
0.0 b 28.9 c 115.6 e |
0.0 b 28.9 c |
0.0 b 29.7 c |
||||
PBEPBEultrafine | 153.8 a 0.0 b 27.0 c 136.6 d 351.2 f 66.0 g |
132.3 a 0.0 b 27.9 c 132.2 d 113.6 e 353.2 f 71.5 g |
120.9 a 0.0 b 28.2 c 121.0 d 353.3 f 60.1 g |
114.7 a 0.0 b 30.2 c 109.0 d 355.4 f 55.5 g |
135.0 a 0.0 b 26.7 c 129.9 d 360.0 f 70.3 g |
0.0 b 28.1 c |
0.0 b 30.2 c 50.2 g |
116.5 a 0.0 b 28.7 c 107.8 d 360.8 f 53.1 g |
121.0 a 0.0 b 27.2 c 118.7 d 353.3 f 56.6 g |
113.8 a 0.0 b 29.0 c 106.7 d 355.6 f 49.8 g |
108.0 a 0.0 b 28.5 c 100.6 d 348.5 f 49.2 g |
110.6 a 0.0 b 29.7 c 101.1 d 353.5 f 47.9 g |
0.0 b 28.9 c |
0.0 b 29.7 c |
|||||||||
PBE1PBE | 116.8 a 0.0 b 27.7 c 150.6 d 278.6 f 79.4 g |
141.4 a 0.0 b 27.6 c 128.2 d 354.2 f 60.8 g |
141.4 a 0.0 b 27.6 c 128.2 d 354.2 f 60.8 g |
128.9 a 0.0 b 32.8 c 116.4 d 373.3 f 59.2 g |
-403.3 a 0.0 b -498.3 c -396.9 d -413.6 e -170.4 f -455.6 g |
123.5 a 0.0 b 28.5 c 129.9 d 356.4 f 71.2 g |
106.3 a 0.0 b 30.6 c 107.2 d 357.9 f 54.7 g |
127.0 a 0.0 b 27.0 c 127.4 d 361.9 f 70.1 g |
110.4 a 0.0 b 28.2 c 111.4 d 361.5 f 54.0 g |
110.6 a 0.0 b 28.9 c 115.6 d 354.0 f 56.1 g |
0.0 b 30.6 c 50.5 g |
108.5 a 0.0 b 29.2 c 105.9 d 362.4 f 52.6 g |
113.2 a 0.0 b 27.8 c 116.1 d 357.5 f 56.3 g |
106.3 a 0.0 b 29.4 c 104.9 d 357.9 f 49.3 g |
102.4 a 0.0 b 29.2 c 100.7 d 352.8 f 49.8 g |
104.0 a 0.0 b 30.2 c 100.7 d 356.2 f 48.0 g |
0.0 b 29.5 c |
0.0 b 30.2 c |
|||||
HSEh1PBE | 117.9 a 0.0 b 27.6 c 150.2 d 279.9 f 79.1 g |
-367.4 a 0.0 b -483.1 c -382.3 d -370.8 e -153.6 f -449.9 g |
143.5 a 0.0 b 27.7 c 128.6 d 357.2 f 61.0 g |
130.4 a 0.0 b 32.8 c 116.3 d 375.2 f 59.2 g |
-401.2 a 0.0 b -497.7 c -396.4 d -411.4 e -167.6 f -454.9 g |
113.1 a 0.0 b 28.9 c 118.1 d 358.6 f 59.3 g |
-416.9 a 0.0 b -494.1 c -417.8 d -407.8 e -164.7 f -470.0 g |
128.5 a 0.0 b 27.0 c 127.1 d 364.5 f 69.9 g |
112.0 a 0.0 b 28.2 c 111.2 d 364.0 f 54.0 g |
112.3 a 0.0 b 28.9 c 115.7 d 356.5 f 56.2 g |
0.0 b 30.7 c 50.4 g |
110.1 a 0.0 b 29.2 c 105.6 d 365.0 f 52.5 g |
114.6 a 0.0 b 27.8 c 116.0 d 359.7 f 56.3 g |
-418.0 a 0.0 b -496.6 c -421.2 d -410.0 e -165.3 f -476.6 g |
103.6 a 0.0 b 29.1 c 100.3 d 355.0 f 49.6 g |
105.8 a 0.0 b 30.2 c 100.7 d 359.1 f 48.2 g |
0.0 b 29.5 c |
0.0 b 30.2 c |
|||||
TPSSh | 129.8 a 0.0 b 27.8 c 84.0 g |
149.2 a 0.0 b 26.2 c 128.6 d 347.5 f 64.1 g |
149.2 a 0.0 b 26.2 c 128.6 d 347.5 f 64.1 g |
136.3 a 0.0 b 31.0 c 117.3 d 365.5 f 63.1 g |
-385.6 a 0.0 b -490.4 c -387.1 d -410.1 e -166.0 f -442.5 g |
120.7 a 0.0 b 27.2 c 119.4 d 351.2 f 63.8 g |
-401.0 a 0.0 b -487.0 c -408.1 d -407.0 e -163.9 f -456.7 g |
134.4 a 0.0 b 25.5 c 126.6 d 356.5 f 73.1 g |
119.2 a 0.0 b 26.5 c 58.5 g |
-397.3 a 0.0 b -490.5 c -411.5 e -456.4 g |
0.0 b 28.8 c 55.3 g |
117.0 a 0.0 b 27.4 c 105.9 d 356.6 f 56.4 g |
122.0 a 0.0 b 26.0 c 117.5 d 351.4 f 61.2 g |
-401.7 a 0.0 b -489.7 c -411.4 d -409.2 e -165.0 f -463.0 g |
0.0 b 28.1 c |
110.6 a 0.0 b 27.1 c 101.2 d 346.0 f 54.5 g |
113.1 a 0.0 b 28.4 c 101.5 d 350.5 f 53.0 g |
0.0 b 28.3 c |
0.0 b 27.5 c |
0.0 b 28.4 c |
|||
wB97X-D | 125.4 a 0.0 b 26.5 c 85.8 g |
148.3 a 0.0 b 28.0 c 63.4 g |
-599.7 a 0.0 b -720.1 c -401.7 d -601.4 e -616.5 f -684.6 g |
134.9 a 0.0 b 32.1 c 61.5 g |
-632.0 a 0.0 b -736.1 c -410.0 d -644.0 e -690.5 g |
120.7 a 0.0 b 28.3 c 62.1 g |
-646.7 a 0.0 b -732.2 c -430.7 d -640.0 e -704.7 g |
136.3 a 0.0 b 26.4 c 72.5 g |
-642.1 a 0.0 b -735.0 c -428.9 d -635.4 e -625.5 f -705.3 g |
120.5 a 0.0 b 28.1 c 59.3 g |
0.0 b 30.0 c 53.9 g |
-644.7 a 0.0 b -734.9 c -432.2 d -636.7 e -706.9 g |
-626.5 a 0.0 b -730.6 c -429.1 d -638.3 e -689.6 g |
-646.9 a 0.0 b -735.5 c -435.0 d -642.0 e -710.7 g |
c |
112.1 a 0.0 b 28.3 c 52.8 g |
-648.0 a 0.0 b -734.0 c -437.1 d -642.2 e -710.8 g |
c |
0.0 b 28.7 c |
0.0 b 29.5 c |
|||
B97D3 | 145.5 a 0.0 b 26.2 c 79.9 g |
-563.2 a 0.0 b -703.5 c -388.0 d -582.0 e -588.3 f -665.1 g |
166.8 a 0.0 b 26.4 c 64.9 g |
153.4 a 0.0 b 30.6 c 62.7 g |
-595.4 a 0.0 b -713.3 c -393.7 d -615.2 e -596.7 f -668.0 g |
133.7 a 0.0 b 27.4 c 61.2 g |
-610.1 a 0.0 b -708.6 c -413.9 d -610.6 e -681.4 g |
148.0 a 0.0 b 26.0 c 71.1 g |
-606.9 a 0.0 b -711.9 c -412.0 d -607.2 e -588.2 f -682.8 g |
132.5 a 0.0 b 27.3 c 58.3 g |
-612.5 a 0.0 b -709.7 c -419.8 d -611.9 e -590.3 f -686.8 g |
-609.3 a 0.0 b -711.9 c -417.0 d -607.7 e -588.0 f -685.5 g |
134.0 a 0.0 b 26.0 c 58.2 g |
-610.6 a 0.0 b -710.4 c -417.9 d -611.7 e -589.9 f -686.8 g |
c |
121.9 a 0.0 b 27.3 c 51.0 g |
-612.4 a 0.0 b -708.6 c -420.9 d -611.9 e -687.2 g |
0.0 b 28.7 c |
0.0 b 27.7 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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 176.0 a 0.0 b 24.5 c 168.9 d 106.4 e 339.0 f 112.9 g |
175.1 a 0.0 b 24.8 c 131.1 d 160.6 e 390.3 f 72.6 g |
175.1 a 0.0 b 24.8 c 131.1 d 160.6 e 390.3 f 72.6 g |
158.9 a 0.0 b 30.8 c 117.4 d 160.9 e 405.4 f 69.1 g |
-455.0 a 0.0 b -562.8 c -460.2 d -466.2 e -213.7 f -513.1 g |
124.1 a 0.0 b 26.0 c 118.8 d 122.9 e 375.9 f 66.6 g |
117.3 a 0.0 b 28.9 c 105.4 d 375.6 f 60.2 g |
-449.6 a 0.0 b -562.6 c -456.0 d -458.2 e -207.8 f -511.0 g |
117.7 a 0.0 b 24.8 c 111.5 d 128.1 e 376.7 f 59.0 g |
118.9 a 0.0 b 27.0 c 116.4 d 118.8 e 369.1 f 60.1 g |
0.0 b 29.0 c 51.7 g |
-693.4 a 0.0 b -785.0 c -707.2 d -684.2 e -433.8 f -753.5 g |
127.2 a 0.0 b 24.1 c 118.0 d 132.0 e 379.1 f 62.6 g |
111.3 a 0.0 b 26.8 c 101.8 d 118.6 e 368.3 f 49.6 g |
0.0 b 28.0 c |
114.8 a 0.0 b 26.7 c 98.1 d 124.3 e 367.9 f 52.5 g |
109.6 a 0.0 b 28.2 c 97.4 d 117.6 e 366.0 f 48.6 g |
0.0 b 28.5 c |
0.0 b 26.8 c 118.6 e |
0.0 b |
0.0 b 27.6 c |
0.0 b 28.2 c |
MP2=FULL | 175.8 a 0.0 b 24.5 c 168.9 d 339.0 f 112.9 g |
174.8 a 0.0 b 24.8 c 131.1 d 160.5 e 390.2 f 72.4 g |
174.8 a 0.0 b 24.8 c 131.1 d 390.2 f 72.4 g |
158.7 a 0.0 b 30.8 c 117.4 d 405.3 f 68.9 g |
134.4 a 0.0 b 27.2 c 130.0 d 123.5 e 376.3 f 76.6 g |
123.7 a 0.0 b 26.2 c 119.4 d 122.8 e 376.3 f 66.5 g |
117.0 a 0.0 b 29.0 c 105.9 d 123.0 e 375.8 f 60.2 g |
138.1 a 0.0 b 26.5 c 133.1 d 130.3 e 381.3 f 77.5 g |
116.4 a 0.0 b 24.9 c 111.7 d 127.6 e 376.8 f 58.6 g |
117.6 a 0.0 b 27.4 c 121.0 d 119.4 e 369.8 f 62.4 g |
0.0 b 29.4 c 51.4 g |
116.6 a 0.0 b 25.9 c 103.8 d 376.9 f 57.1 g |
127.0 a 0.0 b 24.2 c 118.4 d 131.9 e 379.8 f 62.5 g |
108.8 a 0.0 b 26.6 c 101.6 d 116.5 e 368.9 f 48.5 g |
0.0 b 28.3 c |
113.9 a 0.0 b 27.0 c 98.9 d 367.6 f 52.9 g |
107.9 a 0.0 b 28.1 c 98.0 d 115.7 e 365.5 f 48.3 g |
c |
NC |
0.0 b |
0.0 b 27.8 c |
c |
|
MP3 | 127.1 a 0.0 b 27.4 c 116.8 d 121.9 e 367.6 f 68.4 g |
-466.9 a 0.0 b -549.6 c -483.5 d -210.3 f -525.0 g |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC |
||||||||||||||||
MP3=FULL | NC NC NC |
NC NC NC |
NC NC NC |
-422.8 a 0.0 b -522.2 c -432.5 d -427.9 e -182.0 f -481.4 g |
NC NC NC |
-437.4 a 0.0 b -519.8 c -453.2 d -180.5 f -495.3 g |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC |
NC |
||||||||
MP4 | NC NC NC NC |
145.5 a 0.0 b 27.1 c 130.9 d 376.1 f 79.9 g |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC |
NC |
|||||||||||||
MP4=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
|||||||||||||||||
B2PLYP | 145.9 a 0.0 b 26.2 c 154.4 d 303.0 f 90.8 g |
166.3 a 0.0 b 26.0 c 128.1 d 374.3 f 66.3 g |
166.3 a 0.0 b 26.0 c 128.1 d 374.3 f 66.3 g |
152.7 a 0.0 b 31.4 c 115.3 d 391.8 f 63.9 g |
-405.3 a 0.0 b -520.9 c -419.3 d -420.9 e -175.2 f -473.1 g |
131.9 a 0.0 b 27.5 c 118.1 d 373.2 f 64.3 g |
125.6 a 0.0 b 29.7 c 105.2 d 374.4 f 58.6 g |
147.0 a 0.0 b 26.6 c 128.4 d 380.2 f 74.7 g |
129.1 a 0.0 b 26.8 c 111.0 d 378.3 f 58.1 g |
130.0 a 0.0 b 27.8 c 115.7 d 125.7 e 370.6 f 60.1 g |
0.0 b 29.7 c 52.7 g |
127.2 a 0.0 b 27.7 c 103.8 d 378.8 f 56.1 g |
133.6 a 0.0 b 26.2 c 116.3 d 375.4 f 60.5 g |
-425.9 a 0.0 b -522.3 c -447.3 d -422.6 e -176.5 f -498.7 g |
121.0 a 0.0 b 27.9 c 97.6 d 368.6 f 51.9 g |
122.1 a 0.0 b 29.2 c 98.3 d 126.6 e 371.9 f 50.4 g |
0.0 b 28.4 c |
0.0 b 29.2 c |
|||||
B2PLYP=FULL | 145.8 a 0.0 b 26.2 c 154.4 d 303.0 f 90.8 g |
166.2 a 0.0 b 26.0 c 128.1 d 374.3 f 66.2 g |
166.2 a 0.0 b 26.0 c 128.1 d 374.3 f 66.2 g |
152.6 a 0.0 b 31.4 c 115.3 d 391.8 f 63.9 g |
143.1 a 0.0 b 27.6 c 129.3 d 373.4 f 75.4 g |
131.8 a 0.0 b 27.6 c 118.2 d 373.3 f 64.2 g |
125.5 a 0.0 b 29.8 c 105.3 d 374.5 f 58.6 g |
146.7 a 0.0 b 26.7 c 128.5 d 380.2 f 74.5 g |
128.8 a 0.0 b 26.8 c 111.1 d 378.3 f 58.0 g |
129.7 a 0.0 b 27.9 c 117.0 d 370.9 f 60.8 g |
0.0 b 29.8 c 52.6 g |
126.9 a 0.0 b 27.7 c 103.8 d 378.8 f 56.1 g |
133.6 a 0.0 b 26.2 c 116.4 d 375.6 f 60.5 g |
123.9 a 0.0 b 28.2 c 103.2 d 374.2 f 51.6 g |
120.8 a 0.0 b 28.0 c 97.9 d 368.6 f 52.0 g |
121.7 a 0.0 b 29.2 c 98.5 d 371.8 f 50.3 g |
c |
0.0 b 29.2 c |
|||||
Configuration interaction | CID | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
132.1 a 0.0 b 27.9 c 123.5 d 126.0 e 375.2 f 74.4 g |
NC NC NC NC NC |
NC NC |
NC |
NC |
NC |
|||||||||||||
CISD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
134.4 a 0.0 b 27.9 c 124.9 d 127.0 e 376.1 f 75.4 g |
NC NC NC NC NC |
NC |
NC |
NC |
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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 167.2 a 0.0 b 23.2 c 114.7 d 154.6 e 372.1 f 63.2 g |
NC NC NC NC NC |
NC NC NC NC NC |
138.6 a 0.0 b 26.4 c 122.5 d 127.9 e 372.0 f 74.7 g |
128.4 a 0.0 b 25.1 c 112.1 d 372.1 f 65.3 g |
121.9 a 0.0 b 27.8 c 100.2 d 371.8 f 59.8 g |
144.0 a 0.0 b 25.9 c 127.4 d 377.1 f 77.5 g |
124.4 a 0.0 b 24.1 c 107.8 d 373.0 f 60.6 g |
NC NC NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC |
NC |
||||||
QCISD(T) | NC NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC |
NC NC NC NC |
NC |
|||||||||||||||
QCISD(T)=FULL | NC NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
130.8 a 0.0 b 26.6 c 117.6 d 123.7 e 368.1 f 71.2 g |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC |
|||||||
CCSD | NC NC NC NC NC NC |
NC |
NC |
NC |
NC |
NC NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC |
||||||||||||
CCSD=FULL | NC NC NC NC NC NC |
NC NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC |
||||||||||||||||
CCSD(T) | NC NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC NC NC |
NC |
|||||||||||
CCSD(T)=FULL | NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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 | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 129.5 a 0.0 b 33.5 c 88.6 d 158.3 e 383.7 f 55.8 g |
145.6 a 0.0 b 27.8 c 124.1 d 134.3 e 376.7 f 87.3 g |
127.2 a 0.0 b 32.7 c 83.3 d 157.2 e 383.2 f 48.0 g |
145.7 a 0.0 b 27.7 c 115.4 d 139.4 e 384.2 f 76.4 g |
131.2 a 0.0 b 35.2 c 83.7 d 166.4 e 393.3 f 45.1 g |
131.1 a 0.0 b 35.2 c 84.0 d 166.3 e 393.3 f 45.2 g |
-550.4 a 0.0 b -655.9 c -345.4 d -542.5 e -534.4 f -626.0 g |
||
density functional | BLYP | 0.0 b 28.7 c |
||||||||
B1B95 | 0.0 b 34.2 c 124.3 e |
0.0 b 29.2 c 100.4 e |
0.0 b 29.0 c |
|||||||
B3LYP | 133.7 a 0.0 b 34.7 c 103.1 d 137.9 e 356.6 f 60.3 g |
136.5 a 0.0 b 29.8 c 121.5 d 121.4 e 351.1 f 75.3 g |
132.9 a 0.0 b 31.6 c 97.6 d 137.5 e 358.3 f 53.4 g |
136.9 a 0.0 b 27.8 c 113.9 d 125.3 e 358.7 f 66.8 g |
136.3 a 0.0 b 36.7 c 102.6 d 147.0 e 368.1 f 51.8 g |
136.6 a 0.0 b 36.7 c 103.1 d 147.0 e 368.5 f 52.1 g |
-625.4 a 0.0 b -721.1 c -429.9 d -620.9 e -605.0 f -700.4 g |
|||
B3LYPultrafine | 0.0 b 29.3 c |
|||||||||
B3PW91 | 0.0 b 29.6 c |
|||||||||
mPW1PW91 | 0.0 b 29.7 c |
|||||||||
M06-2X | 0.0 b 28.2 c |
|||||||||
PBEPBE | -625.6 a 0.0 b -708.6 c -420.2 d -622.3 e -688.9 g |
|||||||||
PBEPBEultrafine | 0.0 b 29.3 c |
|||||||||
PBE1PBE | 0.0 b 29.8 c |
|||||||||
HSEh1PBE | 0.0 b 29.8 c |
|||||||||
TPSSh | 0.0 b 27.9 c |
|||||||||
wB97X-D | 122.7 a 0.0 b 33.5 c 62.8 g |
125.5 a 0.0 b 28.5 c 78.7 g |
122.1 a 0.0 b 31.3 c 55.4 g |
126.1 a 0.0 b 27.4 c 69.0 g |
125.8 a 0.0 b 35.3 c 55.1 g |
126.1 a 0.0 b 35.2 c 55.4 g |
0.0 b 29.1 c |
|||
B97D3 | 0.0 b 28.2 c |
|||||||||
Moller Plesset perturbation | MP2 | 146.0 a 0.0 b 31.2 c 106.1 d 148.7 e 380.9 f 69.2 g |
131.9 a 0.0 b 28.3 c 127.9 d 118.3 e 360.6 f 83.0 g |
140.3 a 0.0 b 29.3 c 99.6 d 145.2 e 380.1 f 61.0 g |
128.5 a 0.0 b 27.4 c 118.3 d 120.3 e 366.8 f 72.0 g |
148.5 a 0.0 b 31.7 c 102.0 d 156.5 e 390.1 f 59.3 g |
148.8 a 0.0 b 31.9 c 102.3 d 156.4 e 390.3 f 59.5 g |
-708.0 a 0.0 b -789.9 c -494.7 d -699.3 e -768.4 g |
||
MP2=FULL | 0.0 b 27.5 c |
|||||||||
MP3=FULL | NC |
|||||||||
MP4 | NC |
|||||||||
B2PLYP | 0.0 b 28.6 c |
|||||||||
B2PLYP=FULL | 0.0 b 28.6 c |
|||||||||
Configuration interaction | CID | NC |
||||||||
CISD | NC |
|||||||||
Quadratic configuration interaction | QCISD | NC |
||||||||
QCISD(T) | NC |
|||||||||
Coupled Cluster | CCD | NC |
||||||||
CCSD | NC |
|||||||||
CCSD=FULL | NC |
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 b 29.8 c 120.0 e |
0.0 b 25.1 c 133.4 e |
0.0 b 27.4 c 119.6 e |
0.0 b 116.4 e |
0.0 b 27.4 c 119.6 e |
MP2FC// B3LYP/6-31G* | 0.0 b 118.3 e |
0.0 b 23.7 c 131.3 e |
0.0 b 26.2 c 117.8 e |
0.0 b 26.2 c 124.2 e |
0.0 b 26.2 c 117.8 e |
|
MP2FC// MP2FC/6-31G* | 0.0 b -192.7 c -103.7 e |
0.0 b -197.9 c -90.1 e |
0.0 b -195.3 c -104.1 e |
0.0 b -195.2 c -97.3 e |
0.0 b -195.3 c -104.1 e |
|
MP4// HF/6-31G* | 0.0 b 30.2 c 125.9 e |
0.0 b 24.8 c 137.7 e |
0.0 b 27.7 c 125.7 e |
0.0 b 27.7 c 125.7 e |
||
MP4// B3LYP/6-31G* | 0.0 b 24.0 c 137.0 e |
0.0 b 26.6 c 123.7 e |
0.0 b 26.6 c 123.7 e |
|||
MP4// MP2/6-31G* | 0.0 b -192.9 c -97.8 e |
0.0 b -194.9 c -98.1 e |
0.0 b -194.9 c -98.1 e |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 24.3 c 136.3 e |
0.0 b 124.5 e |
0.0 b 124.5 e |
||
CCSD(T)// HF/6-31G* | 0.0 b 24.6 c 137.4 e |
0.0 b 124.5 e |
0.0 b 124.5 e |
|||
CCSD// B3LYP/6-31G* | 0.0 b 123.1 e |
0.0 b 22.9 c 133.8 e |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 b 122.8 e |
0.0 b 23.2 c 134.7 e |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 122.5 e |
0.0 b 122.5 e |
||||
CCSD// MP2FC/6-31G* | 0.0 b -193.4 c -99.2 e |
0.0 b -198.6 c |
0.0 b -195.7 c |
0.0 b -195.9 c -94.2 e |
0.0 b -195.7 c |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b -193.1 c -99.3 e |
0.0 b -198.4 c |
0.0 b -195.6 c |
0.0 b -195.6 c -93.8 e |
0.0 b -195.6 c |