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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 | CH2ClCHCHCH3 | 591979 | 2-Butene, 1-chloro- | 0.0 | ![]() |
b | CH2CHCHClCH3 | 563520 | 1-Butene, 3-chloro- | 3.8 | ![]() |
c | CH3CClCHCH3 | 4894615 | 2-Butene, 2-chloro-, (E)- | 6.3 | ![]() |
d | CH3CClCHCH3 | 4628211 | 2-Butene, 2-chloro-, (Z)- | 11.7 | ![]() |
e | CH2CClCH2CH3 | 2211703 | 1-Butene, 2-chloro- | 20.1 | ![]() |
f | CH2CHCH2CH2Cl | 927731 | 1-Butene, 4-chloro- | 20.5 | ![]() |
g | CHClCHCH2CH3 | 7611861 | (Z)-1-Chloro-1-butene | 30.1 | ![]() |
h | CHClCHCH2CH3 | 7611872 | (E)-1-Chloro-1-butene | 32.8 | ![]() |
semi-empirical | AM1 | 0.0 a -505.8 b -522.8 c -524.5 d -509.4 e -512.9 f -520.5 g -523.1 h |
---|---|---|
PM3 | -529.9 b -559.4 c -558.0 d -534.6 e -521.7 f -532.4 g -535.8 h |
|
PM6 | 0.0 a -266.9 d |
|
MNDOd | -25.8 b -48.1 c -49.5 d -27.0 e -25.7 f -32.1 g -38.0 h |
|
composite | G1 | 0.0 a |
G2MP2 | 0.0 a | |
G2 | 0.0 a | |
G3 | 0.0 a -245.5 b -255.9 c -262.2 d -249.2 e -232.0 f -235.9 g -237.6 h |
|
G3B3 | 0.0 a -227.4 b -237.2 c -243.6 d -231.1 e -214.6 f -217.8 g -219.5 h |
|
G3MP2 | NC NC NC NC NC NC NC |
|
G4 | 0.0 a -224.8 b -235.1 c -241.6 d -228.4 e -212.3 f -215.8 g -217.6 h |
|
CBS-Q | 0.0 a -524.5 b -531.0 c -536.7 d -525.0 e -510.9 f -513.3 g -515.5 h |
|
Group additivity | gaw | -42.3 b -61.5 d -45.2 e -23.0 f -31.0 h |
molecular mechanics | MM3 | -33.9 b 9.5 c 10.9 d 17.1 e -33.8 f 13.6 g 10.8 h |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -300.9 b -320.7 c -326.2 d -307.6 e -291.9 f -302.9 g -307.1 h |
0.0 a -285.3 b -276.6 c -281.5 d -270.2 e -272.1 f -258.1 g -261.7 h |
0.0 a -283.3 b -284.5 c -290.0 d -279.0 e -274.4 f -271.8 g -275.9 h |
0.0 a -279.6 b -276.1 c -281.4 d -266.9 e -267.8 f -257.3 g -260.5 h |
0.0 a -277.0 b -282.1 c -287.7 d -274.9 e -270.2 f -268.9 g -272.6 h |
0.0 a -275.7 b -280.5 c -286.2 d -273.5 e -268.6 f -267.2 g -270.7 h |
0.0 a -276.6 b -277.2 c -283.1 d -271.7 e -269.9 f -264.4 g -268.3 h |
0.0 a -276.2 b -276.9 c -282.6 d -270.9 e -269.4 f -263.9 g -267.4 h |
0.0 a -275.2 b -275.2 c -280.8 d -269.3 e -268.1 f -262.0 g -265.4 h |
0.0 a -273.3 b -279.7 c -284.9 d -272.7 e -266.3 f -266.0 g -269.3 h |
NC NC NC NC NC NC NC |
0.0 a -275.4 b -274.6 c -280.5 d -269.4 e -269.0 f -261.9 g -265.8 h |
0.0 a -274.6 b -277.4 c -283.4 d -270.9 e -267.5 f -264.1 g -267.3 h |
0.0 a -273.7 b -276.2 c -281.8 d -270.6 e -267.5 f -263.4 g -266.9 h |
0.0 a -275.0 b -273.1 c -278.8 d -268.7 e -268.0 f -260.4 g -263.5 h |
0.0 a -273.5 b -275.4 c -281.0 d -269.8 e -267.4 f -262.6 g -266.1 h |
0.0 a -273.5 b -275.4 c -281.0 d -269.8 e -267.4 f -262.6 g -266.1 h |
density functional | LSDA | 0.0 a -271.1 b -302.1 c -307.8 d -285.7 e -260.5 f -278.9 g -279.1 h |
NC NC NC NC NC NC NC |
0.0 a -260.3 b -279.5 c -286.4 d -270.1 e -248.2 f -258.9 g -256.7 h |
0.0 a -255.2 b -271.0 c -277.4 d -258.3 e -239.4 f -244.6 g -242.4 h |
0.0 a -251.4 b -276.9 c -283.3 d -264.7 e -240.2 f -254.7 g -252.8 h |
0.0 a -250.5 b -276.1 c -282.6 d -264.2 e -239.4 f -254.0 g -251.7 h |
0.0 a -251.2 b -272.9 c -279.5 d -262.4 e -239.5 f -251.1 g -249.7 h |
0.0 a -252.1 b -272.0 c -278.6 d -262.1 e -239.9 f -250.9 g -248.9 h |
0.0 a -251.6 b -271.6 c -278.0 d -261.5 e -239.0 f -249.7 g -247.4 h |
0.0 a -249.6 b -277.1 c -283.2 d -265.3 e -237.9 f -253.9 g -251.4 h |
0.0 a | 0.0 a -249.3 b -274.2 c -280.9 d -263.3 e -238.5 f -252.4 g -250.0 h |
0.0 a -249.5 b -273.8 c -280.3 d -263.5 e -238.6 f -252.2 g -249.8 h |
0.0 a -250.0 b -271.4 c -278.2 d -262.6 e -238.8 f -250.0 g -247.3 h |
0.0 a | ||
BLYP | 0.0 a -264.7 b -287.3 c -292.1 d -272.5 e -252.8 f -266.9 g -271.0 h |
0.0 a -255.5 b -255.0 c -259.9 d -245.0 e -239.0 f -232.8 g -236.2 h |
0.0 a -254.3 b -263.1 c -268.2 d -253.4 e -242.5 f -246.1 g -249.7 h |
0.0 a -249.7 b -253.8 c -258.7 d -241.6 e -233.7 f -231.7 g -234.7 h |
0.0 a -247.1 b -261.5 c -266.6 d -249.5 e -236.2 f -242.9 g -246.2 h |
0.0 a -246.6 b -260.5 c -265.8 d -249.0 e -238.9 f -242.4 g -245.5 h |
0.0 a -247.0 b -257.0 c -262.5 d -247.0 e -236.0 f -239.5 g -243.2 h |
0.0 a -246.8 b -257.0 c -262.2 d -246.5 e -238.7 f -239.6 g -242.9 h |
0.0 a -246.7 b -256.2 c -261.3 d -246.0 e -235.1 f -238.7 g -242.0 h |
0.0 a -245.9 b -261.8 c -266.7 d -250.4 e -234.7 f -242.5 g -245.5 h |
0.0 a | 0.0 a -245.5 b -258.6 c -264.2 d -248.6 e -235.2 f -241.6 g -244.4 h |
0.0 a | b c d e f g h |
0.0 a | |||
B1B95 | 0.0 a -263.1 b -288.8 c -293.6 d -273.8 e -252.8 f -268.3 g -270.9 h |
0.0 a -268.7 b -279.8 c -285.9 d -272.7 e -258.4 f -263.8 g -264.7 h |
0.0 a -266.1 b -274.7 c -280.6 d -263.7 e -252.6 f -253.1 g -253.6 h |
0.0 a -258.8 b -276.8 c -282.8 d -266.4 e -250.1 f -259.5 g -260.3 h |
0.0 a -285.6 b -303.6 c -309.8 d -293.4 e -276.6 f -286.3 g -286.9 h |
0.0 a -260.3 b -274.9 c -281.2 d -265.8 e -251.2 f -258.1 g -259.0 h |
0.0 a -261.3 b -275.3 c -281.4 d -266.2 e -251.9 f -258.7 g -259.2 h |
0.0 a -260.8 b -274.3 c -280.5 d -265.5 e -251.0 f -257.2 g -257.8 h |
0.0 a -256.6 b -276.8 c -282.4 d -266.5 e -247.7 f -258.3 g -259.0 h |
0.0 a | 0.0 a -257.2 b -274.4 c -281.0 d -265.3 e -248.6 f -257.0 g -257.7 h |
0.0 a -256.5 b -273.3 c -279.4 d -264.7 e -248.2 f -256.2 g -257.0 h |
0.0 a -270.9 c -277.4 d -263.7 e -248.6 f -254.3 g -254.5 h |
0.0 a | ||||
B3LYP | 0.0 a -274.4 b -297.2 c -302.2 d -282.7 e -263.7 f -277.1 g -280.7 h |
0.0 a -265.3 b -264.4 c -269.5 d -255.2 e -249.9 f -242.7 g -245.4 h |
0.0 a -263.6 b -272.3 c -277.6 d -263.6 e -252.8 f -255.9 g -259.0 h |
0.0 a -258.9 b -263.4 c -268.5 d -251.8 e -244.5 f -241.7 g -244.1 h |
0.0 a -256.0 b -270.2 c -275.6 d -259.2 e -246.5 f -252.5 g -255.3 h |
0.0 a -255.3 b -269.2 c -274.7 d -258.6 e -245.8 f -251.8 g -254.3 h |
0.0 a -255.9 b -265.9 c -271.6 d -256.8 e -246.3 f -249.0 g -252.0 h |
0.0 a -255.7 b -265.7 c -271.2 d -256.2 e -245.9 f -248.9 g -251.5 h |
0.0 a -255.4 b -264.8 c -270.2 d -255.5 e -245.2 f -247.8 g -250.3 h |
0.0 a -254.2 b -270.0 c -275.1 d -259.5 e -244.3 f -251.5 g -253.8 h |
NC NC NC NC NC NC NC |
0.0 a -255.7 b -265.1 c -271.0 d -256.4 e -248.3 g -251.1 h |
0.0 a -254.1 b -267.0 c -272.8 d -257.6 e -245.0 f -250.3 g -252.5 h |
0.0 a -254.5 b -266.9 c -272.5 d -257.8 e -245.4 f -250.1 g -252.7 h |
0.0 a -254.7 b -264.1 c -269.8 d -256.7 e -245.3 f -247.9 g -249.9 h |
0.0 a -254.2 b -265.7 c -271.2 d -256.7 e -245.1 f -248.9 g -251.5 h |
||
B3LYPultrafine | 0.0 a | 0.0 a -255.9 b -270.1 c -275.5 d -259.1 e -246.4 f -252.4 g -255.1 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -254.3 b |
0.0 a | 0.0 a -254.0 b -265.5 c -271.1 d -256.5 e -245.0 f -248.8 g -251.3 h |
||||||||
B3PW91 | 0.0 a -275.0 b -299.4 c -304.5 d -284.3 e -264.5 f -279.1 g -282.8 h |
0.0 a -266.9 b -267.5 c -273.2 d -258.7 e -251.3 f -245.6 g -247.8 h |
0.0 a -264.8 b -275.2 c -281.0 d -266.9 e -254.0 f -258.8 g -261.4 h |
0.0 a -259.9 b -267.4 c -272.8 d -255.5 e -246.0 f -245.3 g |
0.0 a -256.3 b -273.3 c -279.0 d -262.1 e -247.3 f -255.5 g -258.0 h |
0.0 a -255.5 b -272.5 c -278.3 d -261.5 e -246.4 f -254.7 g -256.9 h |
0.0 a -256.2 b -269.9 c -275.8 d -260.3 e -252.5 g -255.1 h |
0.0 a -256.1 b -269.2 c -275.0 d -259.5 e -246.7 f -252.0 g -254.1 h |
0.0 a -255.6 b -268.5 c -274.2 d -258.8 e -245.9 f -250.8 g -252.8 h |
0.0 a -253.8 b -272.9 c -278.2 d -261.9 e -244.6 f -254.3 g -256.3 h |
0.0 a | 0.0 a -254.3 b -270.5 c -276.6 d -260.2 e -245.4 f -252.9 g -254.8 h |
0.0 a -253.8 b -270.2 c -275.9 d -260.3 e -245.3 f -252.7 g -254.8 h |
0.0 a 5.7 b -7.4 c -13.4 d 0.9 e 14.7 f 9.7 g 8.1 h |
0.0 a | |||
mPW1PW91 | b c d e f g h |
0.0 a -264.6 b -265.0 c -270.8 d -256.8 e -249.2 f -243.1 g -244.8 h |
0.0 a -267.5 b -277.7 c -283.7 d -270.0 e -256.8 f -261.4 g -263.5 h |
0.0 a -262.5 b -269.9 c -275.4 d -258.5 e -248.8 f -247.8 g -249.5 h |
0.0 a -253.8 b -270.6 c -276.4 d -259.9 e -244.9 f -252.8 g -254.9 h |
0.0 a -253.0 b -269.7 c -275.6 d -259.3 e -244.0 f -252.0 g -253.8 h |
0.0 a -253.8 b -267.1 c -273.1 d -258.0 e -249.8 g -252.0 h |
0.0 a -253.6 b -266.6 c -272.4 d -257.3 e -244.4 f -249.4 g -251.2 h |
0.0 a -258.0 b -270.7 c -276.4 d -261.4 e -248.3 f -253.0 g -254.7 h |
0.0 a -256.2 b -275.0 c -280.5 d -264.5 e -247.1 f -256.6 g -258.2 h |
0.0 a | 0.0 a -251.6 b -267.7 c -273.8 d -257.7 e -242.7 f -249.9 g -251.4 h |
0.0 a -256.1 b -272.2 c -278.1 d -262.8 e -247.6 f -254.8 g -256.5 h |
0.0 a -257.1 b -269.8 c -275.8 d -261.8 e -248.1 f -252.6 g -253.9 h |
0.0 a | |||
M06-2X | 0.0 a | 0.0 a | 0.0 a -273.2 b -281.8 c -277.5 e -264.3 f -264.1 g -266.0 h |
0.0 a | 0.0 a -264.3 b -278.3 c -284.7 d -271.6 e -260.8 g -261.5 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
PBEPBE | 0.0 a -267.2 b -293.3 c -298.4 d -277.8 e -255.9 f -272.0 g -275.2 h |
0.0 a -259.1 b -261.8 c -267.5 d -252.4 e -242.6 f -238.6 g -240.4 h |
0.0 a -257.3 b -269.6 c -275.4 d -260.6 e -245.5 f -251.9 g -254.0 h |
0.0 a -252.3 b -261.4 c -266.9 d -249.1 e -237.1 f -238.2 g -239.9 h |
0.0 a -248.7 b -268.0 c -273.7 d -255.9 e -238.6 f -248.7 g -250.7 h |
0.0 a -248.0 b -267.2 c -273.0 d -255.5 e -237.8 f -248.1 g -249.8 h |
0.0 a -248.7 b -264.0 c -270.0 d -253.9 e -238.2 f -245.5 g -247.8 h |
0.0 a -248.6 b -263.6 c -269.4 d -253.2 e -237.9 f -245.2 g -247.1 h |
0.0 a -248.3 b -263.0 c -268.7 d -252.6 e -237.1 f -244.2 g -245.9 h |
0.0 a -246.8 b -268.0 c -273.4 d -256.4 e -236.4 f -248.0 g -249.6 h |
0.0 a | 0.0 a -246.9 b -265.3 c -271.4 d -254.6 e -236.9 f -246.8 g -248.3 h |
0.0 a -246.7 b -264.9 c -270.8 d -254.6 e -236.9 f -246.4 g -248.1 h |
0.0 a -247.3 b -262.4 c -268.5 d -253.6 e -237.1 f -244.3 g -245.6 h |
0.0 a | |||
PBEPBEultrafine | 0.0 a | 0.0 a -248.6 b -267.9 c -273.5 d -255.8 e -238.5 f -248.6 g -250.6 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a -258.9 b -276.3 c -282.1 d -265.7 e -250.0 f -258.3 g -260.0 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
HSEh1PBE | 0.0 a -269.7 b -270.7 c -276.5 d -262.3 e -254.0 f -248.3 g -249.6 h |
0.0 a | 0.0 a | 0.0 a -258.7 b -276.2 c -282.0 d -265.4 e -249.6 f -258.0 g -259.6 h |
0.0 a | 0.0 a 4.4 b -9.3 c -15.4 d -0.2 e 13.8 f 8.3 g 6.5 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -256.1 b -272.6 c -278.5 d -263.3 e -247.4 f -254.9 g -256.1 h |
0.0 a | 0.0 a | ||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -256.5 b -271.7 c -277.3 d -260.9 e -247.0 f -253.9 g -256.5 h |
0.0 a | 0.0 a -256.4 b -268.1 c -274.0 d -258.9 e -246.9 f -251.0 g -253.7 h |
0.0 a | 0.0 a | 0.0 a -253.8 b -271.2 c -276.6 d -260.4 e -244.3 f -252.7 g -254.8 h |
0.0 a | 0.0 a | 0.0 a -253.7 b -268.3 c -274.0 d -258.7 e -244.8 f -250.9 g -253.1 h |
0.0 a | 0.0 a | |||
wB97X-D | 0.0 a | 0.0 a | 0.0 a -270.4 b -278.2 c -283.5 d -272.9 e -260.4 f -264.5 g -265.2 h |
0.0 a | 0.0 a -262.3 b -276.3 c -267.8 e -253.5 f -260.6 g -261.1 h |
0.0 a | 0.0 a -262.1 b -272.4 c -265.5 e -253.1 f -257.3 g -257.9 h |
0.0 a | 0.0 a -261.6 b -271.4 c -264.3 e -251.9 f -255.8 g -255.7 h |
0.0 a | 0.0 a -261.6 b -271.3 c -264.7 e -252.9 f -256.4 g -256.8 h |
0.0 a -222.3 b -232.6 c -225.7 e -213.2 f -217.5 g -218.1 h |
0.0 a -259.7 b -272.6 c -265.5 e -251.1 f -257.3 g -257.4 h |
0.0 a | 0.0 a -259.5 b -271.7 c -264.7 e -251.0 f -256.6 g -256.5 h |
|||
B97D3 | 0.0 a -13.4 b -11.4 c -16.8 d -3.8 e 3.8 f 11.0 g 9.3 h |
0.0 a -2.7 b -17.1 c -22.8 d -7.3 e 8.5 f 1.6 g -0.0 h |
0.0 a -4.4 b -15.0 c -20.9 d -7.0 e 7.0 f 3.0 g 1.1 h |
0.0 a -4.8 b -15.0 c -20.6 d -6.6 e 7.1 f 3.4 g 2.0 h |
0.0 a -252.2 b -265.2 c -271.0 d -257.0 e -240.9 f -246.7 g -248.1 h |
0.0 a -4.2 b -14.5 c -20.6 d -6.6 e 7.0 f 3.5 g 1.9 h |
0.0 a -2.5 b -16.0 c -21.8 d -7.6 e 8.2 f 2.1 g 0.7 h |
0.0 a -2.8 b -15.2 c -21.1 d -7.0 e 7.9 f 2.8 g 1.4 h |
||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -283.5 b -304.2 c -309.0 d -291.6 e -273.7 f -284.7 g -289.2 h |
0.0 a -274.5 b -273.4 c -278.8 d -267.9 e -258.0 f -252.0 g -255.0 h |
0.0 a -275.1 b -280.3 c -286.6 d -275.1 e -261.5 f -262.6 g -266.1 h |
0.0 a -268.1 b -271.0 c -276.8 d -263.0 e -252.1 f -248.9 g -251.8 h |
0.0 a -270.4 b -281.5 c -287.9 d -273.9 e -257.4 f -262.6 g -265.7 h |
0.0 a -271.6 b -282.4 c -289.0 d -275.8 e -258.6 f -264.2 g -267.1 h |
0.0 a -272.5 e |
0.0 a -270.2 b -276.6 c -282.8 d -271.1 e -256.9 f -258.1 g -261.0 h |
0.0 a -269.2 b -275.1 c -281.1 d -270.1 e -256.0 f -257.1 g -259.8 h |
0.0 a -2.4 b -15.3 c -21.3 d -8.2 e 10.5 f 4.9 g 2.9 h |
0.0 a -269.8 b -273.2 c -280.0 d -268.8 e -257.0 f -255.2 g -258.4 h |
0.0 a -266.8 b -277.0 c -283.2 d -271.2 e -254.7 f -259.3 g -261.7 h |
0.0 a -266.6 b -277.2 c -283.5 d -271.7 e -249.1 f -258.4 g -259.9 h |
0.0 a | 0.0 a | ||
MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -271.0 b -282.4 c -288.9 d -274.8 e -257.7 f -263.2 g -266.2 h |
0.0 a -272.4 b -283.6 c -290.2 d -276.9 e -258.9 f -264.9 g -267.7 h |
0.0 a -273.0 b -279.2 c -285.7 d -273.6 e -258.6 f -260.0 g -263.7 h |
0.0 a -270.8 b -277.6 c -284.0 d -272.0 e -257.2 f -258.7 g -261.4 h |
0.0 a -269.8 b -276.1 c -282.3 d -271.1 e -256.4 f -257.8 g -260.3 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
MP3 | 0.0 a -268.8 b -278.4 c -284.5 d -271.7 e -258.4 f -262.7 g -265.0 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
MP3=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a -269.3 b -279.3 c -285.4 d -272.5 e -258.6 f -263.2 g -265.4 h |
0.0 a | 0.0 a -272.2 b -277.0 c -283.0 d -272.0 e -260.5 f -261.2 g -264.1 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a -262.8 b -275.3 c -281.1 d -266.0 e -257.6 g -260.4 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -260.2 b -271.3 c -277.1 d -263.7 e -250.2 f -254.0 g -256.2 h |
0.0 a | 0.0 a | ||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a -273.8 b -282.8 c -288.7 d -275.6 e -264.3 f -267.2 g -270.0 h |
0.0 a | ||||||||||||
CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a -273.7 b -282.6 c -288.5 d -275.4 e -264.1 f -267.0 g -269.7 h |
0.0 a | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -270.5 b -266.9 c -272.0 d -262.0 e -256.0 f -247.7 g -250.3 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a -269.7 b |
0.0 a -270.3 b |
0.0 a | 0.0 a -267.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
QCISD(T)=FULL | 0.0 a | 0.0 a | ||||||||||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a -267.8 b -276.8 c -270.3 e -257.6 f -261.1 g -263.6 h |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
CCSD(T)=FULL | 0.0 a | 0.0 a | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -277.4 b -268.5 c -274.8 d -260.8 e -268.9 f -253.4 g -257.8 h |
0.0 a -277.4 b -274.5 c -281.6 d -269.0 e -271.0 f -263.9 g -268.8 h |
0.0 a -275.8 b -267.1 c -272.6 d -259.7 e -266.8 f -250.6 g -254.1 h |
0.0 a -276.2 b -275.5 c -281.3 d -270.1 e -269.9 f -262.7 g -266.8 h |
0.0 a -279.3 b -270.9 c -276.0 d -262.5 e -270.5 f -253.4 g -256.7 h |
0.0 a -279.3 b -270.6 c -276.0 d -262.3 e -270.2 f -253.2 g -256.5 h |
0.0 a -273.8 b -276.6 c -282.4 d -271.1 e -267.8 f -264.0 g -267.5 h |
||
density functional | B1B95 | NC NC NC NC NC NC NC |
NC NC NC NC NC NC NC |
|||||||
B3LYP | 0.0 a -255.7 b -254.8 c -260.9 d -245.4 e -243.6 f -236.7 g -240.2 h |
0.0 a -255.1 b -261.9 c -268.6 d -253.6 e -245.5 f -247.0 g -250.8 h |
0.0 a -255.1 b -255.4 c -260.8 d -246.2 e -243.0 f -236.0 g -238.8 h |
0.0 a -254.8 b -263.4 c -269.2 d -255.2 e -245.6 f -246.8 g -250.1 h |
0.0 a -258.5 b -261.0 c -265.9 d -250.6 e -246.2 f -239.8 g -241.7 h |
0.0 a -258.6 b -260.8 c -266.0 d -250.4 e -246.0 f -239.7 g -241.7 h |
0.0 a -254.8 b -267.7 c -273.5 d -258.7 e -246.0 f -251.0 g -253.6 h |
|||
PBEPBE | 0.0 a -247.1 b -265.8 c -272.0 d -255.7 e -237.5 f -247.4 g -249.1 h |
|||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
Moller Plesset perturbation | MP2 | 0.0 a -263.5 b -262.6 c -268.4 d -257.5 e -250.1 f -242.6 g -245.9 h |
0.0 a -268.6 b -273.6 c -281.4 d -268.5 e -255.9 f -256.5 g -259.7 h |
0.0 a -263.5 b -258.7 c -264.3 d -254.3 e -248.9 f -238.5 g -241.5 h |
0.0 a -269.9 b -272.6 c -278.9 d -268.1 e -256.6 f -254.0 g -257.7 h |
0.0 a -267.7 b -265.1 c -270.5 d -259.7 e -253.9 f -245.0 g -247.7 h |
0.0 a -267.8 b -263.2 c -268.3 d -257.8 e -253.1 f -242.2 g -245.3 h |
0.0 a -266.8 b -277.6 c -284.2 d -272.3 e -255.2 f -259.0 g -260.4 h |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC NC NC NC NC |
NC NC NC NC NC NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC NC NC NC NC NC |
||||
MP2FC// MP2FC/6-31G* | NC |
NC NC NC NC |
NC NC NC NC NC NC NC |
||
MP4// HF/6-31G* | NC NC NC NC NC NC NC |
||||
MP4// MP2/6-31G* | NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC NC NC NC NC NC NC |
NC |
||
CCSD(T)// HF/6-31G* | NC NC NC NC NC NC NC |
NC |
|||
CCSD// MP2FC/6-31G* | NC |
||||
CCSD(T)// MP2FC/6-31G* | NC |