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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of CH3NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2NOH 75172 formaldoxime   sketch of formaldoxime
b CH3NO 865407 nitrosomethane   sketch of nitrosomethane
c CNOH3 6827265 1,2-oxaziridine   sketch of 1,2-oxaziridine
d HOCHNH 9000777 hydroxymethylimine   sketch of hydroxymethylimine
e CHONH2 75127 formamide 0.0 sketch of formamide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 e
PM3
169.0 d
0.0 e
PM6
0.0 e
MNDOd
0.0 e
composite G1 78.0 a
124.6 b
167.8 c
66.4 d
0.0 e
G2MP2 79.2 a
126.5 b
165.2 c
65.8 d
0.0 e
G2 102.9 a
149.2 b
189.2 c
66.0 d
0.0 e
G3 102.4 a
152.3 b
193.0 c
65.5 d
0.0 e
G3B3 110.3 a
159.4 b
199.7 c
184.8 d
0.0 e
G3MP2
0.0 e
G4 86.7 a
133.1 b
173.8 c
161.9 d
0.0 e
CBS-Q 102.6 a
152.0 b
190.6 c
197.7 d
0.0 e
molecular mechanics MM3
0.0 e
Methods with standard basis sets
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 -27.7 a
-31.2 b
-7.9 c
188.2 d
0.0 e 		93.7 a
178.8 b
216.2 c
209.0 d
0.0 e 		93.7 a
178.8 b
216.2 c
209.0 d
0.0 e 		105.6 a
162.7 b
247.5 c
219.3 d
0.0 e 		104.8 a
187.5 c
78.1 d
0.0 e 		104.7 a
144.3 b
194.6 c
203.4 d
0.0 e 		106.1 a
149.6 b
202.4 c
205.0 d
0.0 e 		110.0 a
137.4 b
195.9 c
216.2 d
0.0 e 		105.3 a
147.4 b
200.5 c
203.0 d
0.0 e 		106.0 a
142.0 b
192.3 c
201.5 d
0.0 e
77.4 d
0.0 e 		105.4 a
149.2 b
202.2 c
204.8 d
0.0 e 		103.2 a
140.4 b
197.2 c
201.8 d
0.0 e 		106.7 a
148.6 b
198.3 c
201.0 d
0.0 e 		108.1 a
150.2 b
200.5 c
55.2 d
0.0 e 		103.7 a
143.9 b
198.3 c
199.3 d
0.0 e 		107.8 a
150.0 b
199.2 c
200.8 d
0.0 e 		108.2 a
150.4 b
200.7 c
54.9 d
0.0 e
0.0 e 		107.7 a
149.8 b
199.1 c
202.0 d
0.0 e
density functional LSDA
NC
NC
NC		 114.0 a
185.6 b
210.4 c
204.7 d
0.0 e
NC
NC
NC
NC
NC
NC		 98.0 a
142.6 b
166.3 c
194.3 d
0.0 e 		98.0 a
152.3 b
171.7 c
188.3 d
0.0 e 		99.3 a
158.6 b
181.1 c
191.5 d
0.0 e 		110.0 a
155.5 b
185.9 c
201.7 d
0.0 e 		104.6 a
164.4 b
189.7 c
189.8 d
0.0 e 		98.5 a
153.5 b
168.7 c
186.6 d
0.0 e
NC
NC
NC
NC		 97.0 a
150.7 b
176.3 c
185.1 d
0.0 e 		101.5 a
164.4 b
181.9 c
186.0 d
0.0 e 		  97.4 a
158.9 b
177.6 c
184.7 d
0.0 e 		101.5 a
165.4 b
181.4 c
185.4 d
0.0 e 		     
BLYP -24.3 a
-33.3 b
2.5 c
156.8 d
0.0 e 		83.8 a
143.2 b
183.7 c
193.2 d
0.0 e 		83.8 a
143.2 b
183.7 c
193.2 d
0.0 e 		90.1 a
137.7 b
205.2 c
202.4 d
0.0 e 		83.6 a
116.4 b
164.8 c
190.2 d
0.0 e 		83.0 a
125.3 b
169.4 c
183.1 d
0.0 e 		84.5 a
133.9 b
180.1 c
185.9 d
0.0 e 		92.4 a
127.5 b
182.5 c
194.8 d
0.0 e 		87.5 a
135.6 b
185.9 c
184.4 d
0.0 e 		84.8 a
128.2 b
169.2 c
182.0 d
0.0 e
NC		 89.1 a
141.3 b
189.7 c
186.5 d
0.0 e 		82.9 a
125.1 b
175.5 c
181.0 d
0.0 e 		87.3 a
139.2 b
182.2 c
182.1 d
0.0 e 		  197.8 a
250.0 b
292.4 c
71.1 d
0.0 e 		201.9 a
256.1 b
297.1 c
71.8 d
0.0 e 		 
0.0 e 		 
B1B95 -16.4 a
-23.0 b
-3.7 c
172.9 d
0.0 e 		96.7 a
164.8 b
191.2 c
204.3 d
0.0 e 		96.7 a
164.8 b
191.2 c
204.3 d
0.0 e 		103.8 a
154.9 b
214.7 c
213.7 d
0.0 e 		93.2 a
127.0 b
157.4 c
196.9 d
0.0 e 		93.2 a
127.0 b
157.4 c
196.9 d
0.0 e 		94.6 a
143.9 b
172.2 c
193.4 d
0.0 e 		102.2 a
136.3 b
171.5 c
203.4 d
0.0 e 		97.2 a
145.4 b
175.6 c
191.4 d
0.0 e 		93.9 a
138.0 b
160.6 c
188.7 d
0.0 e
NC		 98.3 a
149.0 b
179.3 c
193.9 d
0.0 e 		92.1 a
135.2 b
166.7 c
188.0 d
0.0 e 		95.9 a
146.6 b
169.6 c
188.4 d
0.0 e 		  92.9 a
142.9 b
168.8 c
187.2 d
0.0 e 		96.5 a
148.4 b
170.1 c
188.2 d
0.0 e 		 
0.0 e 		 
B3LYP -21.4 a
-27.9 b
0.7 c
167.8 d
0.0 e 		90.7 a
157.2 b
194.6 c
201.2 d
0.0 e 		90.7 a
157.2 b
194.6 c
201.2 d
0.0 e 		97.8 a
148.7 b
217.3 c
210.2 d
0.0 e 		89.8 a
123.9 b
169.0 c
195.2 d
0.0 e 		89.6 a
133.9 b
174.6 c
189.4 d
0.0 e 		91.4 a
141.9 b
184.8 c
192.1 d
0.0 e 		98.7 a
134.8 b
185.5 c
201.6 d
0.0 e 		93.8 a
143.6 b
189.3 c
190.3 d
0.0 e 		91.1 a
135.7 b
173.7 c
187.8 d
0.0 e
74.3 d
0.0 e 		95.4 a
148.2 b
193.1 c
192.6 d
0.0 e 		88.3 a
132.1 b
178.9 c
186.7 d
0.0 e 		93.8 a
146.4 b
185.8 c
187.9 d
0.0 e 		95.0 a
148.5 b
187.6 c
53.7 d
0.0 e 		89.7 a
142.1 b
182.3 c
186.2 d
0.0 e 		94.1 a
148.4 b
186.2 c
187.6 d
0.0 e 		94.7 a
148.8 b
187.6 c
53.2 d
0.0 e
0.0 e 		 
B3LYPultrafine   NC
NC
NC
NC		     89.8 a
123.9 b
169.0 c
195.2 d
0.0 e 		NC
NC
NC
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		  
NC
NC		 NC
NC
NC
NC		 88.4 a
132.2 b
178.9 c
186.7 d
0.0 e 		93.8 a
146.5 b
185.9 c
188.0 d
0.0 e 		  89.8 a
142.2 b
182.3 c
186.3 d
0.0 e 		94.2 a
148.5 b
186.3 c
187.6 d
0.0 e 		     
B3PW91 -16.7 a
-25.6 b
-0.0 c
172.3 d
0.0 e 		97.3 a
164.1 b
194.6 c
204.5 d
0.0 e 		97.3 a
164.1 b
194.6 c
204.5 d
0.0 e 		103.5 a
153.6 b
216.7 c
213.7 d
0.0 e 		93.0 a
126.7 b
163.0 c
197.5 d
0.0 e 		92.9 a
137.1 b
168.9 c
191.5 d
0.0 e 		94.3 a
143.5 b
177.2 c
194.0 d
0.0 e 		102.6 a
137.0 b
177.7 c
204.0 d
0.0 e 		97.5 a
146.1 b
181.7 c
192.1 d
0.0 e 		93.7 a
137.8 b
166.3 c
189.3 d
0.0 e
NC		 98.2 a
149.0 b
184.5 c
194.3 d
0.0 e 		91.8 a
134.4 b
171.6 c
188.5 d
0.0 e 		96.2 a
147.2 b
176.2 c
189.0 d
0.0 e 		  211.7 a
261.5 b
292.6 c
72.8 d
0.0 e 		215.9 a
268.0 b
295.6 c
73.4 d
0.0 e 		 
0.0 e 		 
mPW1PW91 -16.9 a
-25.0 b
-2.3 c
174.0 d
0.0 e 		98.2 a
166.7 b
195.0 c
205.6 d
0.0 e 		98.2 a
166.7 b
195.0 c
205.6 d
0.0 e 		104.6 a
155.2 b
217.5 c
215.0 d
0.0 e 		94.1 a
127.6 b
162.1 c
198.7 d
0.0 e 		94.0 a
138.3 b
168.1 c
192.7 d
0.0 e 		95.5 a
144.7 b
176.9 c
195.3 d
0.0 e 		103.6 a
137.4 b
176.3 c
205.4 d
0.0 e 		98.4 a
146.7 b
180.5 c
193.1 d
0.0 e 		94.7 a
138.6 b
165.3 c
190.2 d
0.0 e
NC		 99.1 a
149.7 b
183.5 c
195.4 d
0.0 e 		93.0 a
135.5 b
171.0 c
189.7 d
0.0 e 		97.2 a
147.8 b
175.1 c
190.1 d
0.0 e 		  93.6 a
143.0 b
172.7 c
188.9 d
0.0 e 		97.7 a
149.5 b
175.5 c
189.9 d
0.0 e 		 
0.0 e 		 
M06-2X -20.4 a
-24.6 b
-9.2 c
172.5 d
0.0 e 		93.4 a
169.0 b
189.6 c
199.2 d
0.0 e 		93.4 a
169.0 b
189.6 c
201.7 d
0.0 e 		100.3 a
157.8 b
216.9 c
209.6 d
0.0 e 		87.9 a
125.4 b
154.4 c
191.2 d
0.0 e 		87.4 a
135.3 b
160.1 c
185.3 d
0.0 e 		89.2 a
141.9 b
169.3 c
188.2 d
0.0 e 		97.9 a
136.6 b
168.4 c
198.7 d
0.0 e 		92.6 a
145.4 b
172.4 c
186.5 d
0.0 e 		89.4 a
137.0 b
158.2 c
183.5 d
0.0 e 		  93.3 a
148.5 b
175.5 c
188.5 d
0.0 e 		85.5 a
133.9 b
162.7 c
181.4 d
0.0 e 		92.8 a
147.9 b
168.2 c
183.0 d
0.0 e 		  87.4 a
141.7 b
166.3 c
181.5 d
0.0 e 		93.5 a
149.3 b
168.9 c
182.6 d
0.0 e 		     
PBEPBE -16.9 a
-26.5 b
2.6 c
162.9 d
0.0 e 		93.6 a
153.3 b
184.3 c
197.4 d
0.0 e 		93.6 a
153.3 b
184.3 c
197.4 d
0.0 e 		99.6 a
145.3 b
206.8 c
207.3 d
0.0 e 		88.7 a
119.8 b
157.4 c
191.6 d
0.0 e 		88.4 a
129.7 b
162.8 c
185.7 d
0.0 e 		89.9 a
136.7 b
172.5 c
188.8 d
0.0 e 		98.5 a
130.4 b
173.6 c
198.1 d
0.0 e 		93.4 a
139.3 b
177.4 c
186.7 d
0.0 e 		89.0 a
131.0 b
159.9 c
183.6 d
0.0 e
  d 		94.6 a
144.1 b
181.3 c
189.0 d
0.0 e 		88.0 a
128.2 b
167.3 c
183.0 d
0.0 e 		91.7 a
141.5 b
171.5 c
183.6 d
0.0 e 		  87.9 a
136.5 b
168.2 c
182.5 d
0.0 e 		91.9 a
143.4 b
171.6 c
183.3 d
0.0 e 		 
0.0 e 		 
PBEPBEultrafine   NC
NC
NC
NC		     88.7 a
119.8 b
157.4 c
191.5 d
0.0 e 		NC
NC
NC
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		  
NC
NC		 NC
NC
NC
NC		 87.9 a
128.3 b
167.3 c
182.9 d
0.0 e 		91.8 a
141.5 b
171.5 c
183.6 d
0.0 e 		  87.9 a
136.5 b
168.2 c
182.5 d
0.0 e 		91.9 a
143.4 b
171.6 c
183.3 d
0.0 e 		     
PBE1PBE -16.5 a
-24.6 b
-3.1 c
174.2 d
0.0 e 		98.8 a
166.6 b
193.9 c
205.4 d
0.0 e 		98.8 a
166.6 b
193.9 c
205.4 d
0.0 e 		105.6 a
155.5 b
217.6 c
215.1 d
0.0 e 		94.4 a
127.1 b
160.6 c
198.6 d
0.0 e 		94.4 a
127.1 b
160.6 c
198.6 d
0.0 e 		95.7 a
144.2 b
175.6 c
195.1 d
0.0 e 		103.7 a
136.7 b
174.6 c
205.2 d
0.0 e 		98.5 a
146.1 b
178.9 c
192.9 d
0.0 e 		94.8 a
138.0 b
163.4 c
189.8 d
0.0 e
NC		 99.4 a
149.6 b
182.4 c
195.2 d
0.0 e 		93.3 a
135.3 b
169.9 c
189.5 d
0.0 e 		97.2 a
147.6 b
173.4 c
189.7 d
0.0 e 		  93.7 a
142.5 b
171.3 c
188.6 d
0.0 e 		97.7 a
149.3 b
173.8 c
189.5 d
0.0 e 		     
HSEh1PBE -16.9 a
-25.0 b
-2.4 c
173.4 d
0.0 e 		99.2 a
166.9 b
196.2 c
205.6 d
0.0 e 		99.2 a
166.9 b
196.2 c
205.6 d
0.0 e 		105.4 a
155.3 b
218.7 c
214.8 d
0.0 e 		94.3 a
127.0 b
162.3 c
198.4 d
0.0 e 		94.3 a
137.8 b
168.4 c
192.4 d
0.0 e 		  a
  b
  c 		103.5 a
136.7 b
176.6 c
205.0 d
0.0 e 		98.4 a
146.1 b
180.8 c
192.9 d
0.0 e 		94.9 a
138.1 b
165.5 c
190.1 d
0.0 e
NC		 99.6 a
149.8 b
184.5 c
195.3 d
0.0 e 		93.1 a
135.0 b
171.5 c
189.5 d
0.0 e 		97.4 a
147.6 b
175.6 c
190.0 d
0.0 e 		  93.6 a
142.6 b
173.2 c
188.6 d
0.0 e 		97.9 a
149.4 b
175.9 c
189.7 d
0.0 e 		     
TPSSh
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		 84.1 a
112.8 b
144.2 c
73.7 d
0.0 e 		NC
NC
NC
NC		 85.4 a
129.4 b
158.2 c
70.8 d
0.0 e 		NC
NC
NC
NC
NC
173.7 d
0.0 e
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		 87.4 a
132.8 b
156.6 c
66.5 d
0.0 e
NC		 NC
NC
NC
NC		 NC
NC
NC
NC
NC		    
wB97X-D NC
NC
NC
NC		 NC
NC
NC
NC		 100.6 a
166.4 b
201.9 c
212.4 d
0.0 e 		NC
NC
NC
NC		 94.8 a
127.8 b
165.4 c
201.7 d
0.0 e 		NC
NC
NC
NC		 96.2 a
144.8 b
180.2 c
197.6 d
0.0 e 		NC
NC
NC
NC		 99.0 a
146.6 b
183.9 c
196.1 d
0.0 e 		NC
NC
NC
NC
NC		 100.0 a
148.7 b
186.5 c
198.7 d
0.0 e 		101.4 a
143.3 b
181.5 c
197.6 d
0.0 e 		98.3 a
147.1 b
178.5 c
193.2 d
0.0 e 		NC
NC
NC
NC		 NC
NC
NC
NC		 99.0 a
148.5 b
179.0 c
192.8 d
0.0 e 		NC
NC
NC
NC		    
B97D3
NC
198.3 d
0.0 e
NC
NC
192.7 d
0.0 e
NC
188.9 d
0.0 e
NC
187.4 d
0.0 e
NC		 95.1 a
182.7 c
186.1 d
0.0 e
189.4 d
0.0 e
NC
184.7 d
0.0 e
NC
NC
184.4 d
0.0 e
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
Moller Plesset perturbation MP2 -17.1 a
-77.4 b
18.5 c
176.9 d
0.0 e 		88.7 a
132.0 b
192.7 c
197.5 d
0.0 e 		88.7 a
132.0 b
192.7 c
197.5 d
0.0 e 		94.7 a
135.1 b
216.4 c
204.3 d
0.0 e 		98.0 a
129.6 b
169.9 c
197.3 d
0.0 e 		96.3 a
136.1 b
172.2 c
190.8 d
0.0 e 		98.0 a
146.1 b
182.3 c
193.7 d
0.0 e 		108.6 a
134.5 b
183.3 c
207.8 d
0.0 e 		100.5 a
143.2 b
184.5 c
189.0 d
0.0 e 		102.1 a
143.1 b
171.3 c
188.4 d
0.0 e
NC		 100.3 a
147.5 b
187.8 c
192.6 d
0.0 e 		96.7 a
133.8 b
178.8 c
185.6 d
0.0 e 		100.2 a
175.9 c
184.7 d
0.0 e 		102.6 a
156.5 b
179.3 c
49.5 d
0.0 e 		97.7 a
146.5 b
178.6 c
183.3 d
0.0 e 		101.3 a
154.5 b
176.8 c
184.8 d
0.0 e 		  a
  b
  c
  d 		   
MP2=FULL -17.0 a
-77.4 b
18.4 c
176.9 d
0.0 e 		88.8 a
132.2 b
192.8 c
197.6 d
0.0 e 		88.8 a
132.2 b
192.8 c
197.6 d
0.0 e 		94.8 a
135.3 b
216.4 c
204.4 d
0.0 e 		98.8 a
130.7 b
170.7 c
196.3 d
0.0 e 		97.2 a
137.2 b
172.9 c
191.4 d
0.0 e 		98.7 a
146.9 b
183.0 c
194.3 d
0.0 e 		109.3 a
135.5 b
184.0 c
206.9 d
0.0 e 		101.3 a
144.2 b
185.1 c
189.6 d
0.0 e 		105.0 a
144.9 b
172.6 c
189.9 d
0.0 e
NC		 100.8 a
148.3 b
188.2 c
193.0 d
0.0 e 		97.1 a
134.3 b
179.3 c
186.1 d
0.0 e 		101.6 a
153.1 b
176.9 c
186.5 d
0.0 e 		104.0 a
158.4 b
181.0 c
50.2 d
0.0 e 		98.5 a
147.2 b
178.8 c
183.8 d
0.0 e 		103.1 a
155.5 b
177.8 c
186.6 d
0.0 e 		224.6 a
301.6 c
170.7 d
0.0 e 		   
MP3         82.4 a
123.3 b
160.8 c
189.7 d
0.0 e 		    a
  b
  c
  d 		     
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		            
MP3=FULL   NC
NC
NC
NC		 NC
NC
NC
NC		 NC
NC
NC
NC		   a
  b
  c
  d 		NC
NC
NC
NC		   a
  b
  c
  d 		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		      
MP4   78.7 a
125.2 b
181.4 c
192.9 d
0.0 e 		    89.0 a
114.9 b
165.4 c
192.5 d
0.0 e 		      91.2 a
126.0 b
177.7 c
187.0 d
0.0 e 		 
NC		 90.0 a
129.7 b
179.5 c
190.2 d
0.0 e 		87.8 a
117.9 b
173.0 c
183.9 d
0.0 e 		92.4 a
135.4 b
171.2 c
183.4 d
0.0 e 		  86.6 a
129.0 b
170.4 c
183.0 d
0.0 e 		93.4 a
138.6 b
171.4 c
183.8 d
0.0 e 		     
MP4=FULL   78.9 a
125.4 b
181.6 c
193.1 d
0.0 e 		    90.0 a
116.2 b
166.4 c
193.1 d
0.0 e 		      92.1 a
127.1 b
178.5 c
187.7 d
0.0 e 		 
NC		   88.3 a
118.5 b
173.5 c
184.4 d
0.0 e 		93.4 a
136.7 b
171.8 c
184.7 d
0.0 e 		  89.2 a
130.6 b
171.6 c
182.1 d
0.0 e 		  a
  b
  c
  d 		     
B2PLYP -19.1 a
-45.5 b
7.3 c
46.4 d
0.0 e 		91.4 a
149.4 b
194.9 c
82.1 d
0.0 e 		91.4 a
149.4 b
194.9 c
82.1 d
0.0 e 		98.4 a
144.3 b
218.5 c
89.2 d
0.0 e 		94.2 a
125.4 b
171.2 c
74.6 d
0.0 e 		92.9 a
134.0 b
175.3 c
67.9 d
0.0 e 		94.3 a
142.4 b
185.2 c
71.1 d
0.0 e 		102.9 a
133.4 b
185.7 c
81.8 d
0.0 e 		  a
  b
  c
  d 		95.4 a
136.8 b
174.1 c
66.4 d
0.0 e
NC		 97.7 a
147.1 b
192.2 c
71.6 d
0.0 e 		92.8 a
132.6 b
181.0 c
66.3 d
0.0 e 		96.5 a
146.7 b
183.3 c
65.9 d
0.0 e 		  93.0 a
142.4 b
182.0 c
64.9 d
0.0 e 		97.0 a
183.8 c
66.1 d
0.0 e 		     
B2PLYP=FULL -19.1 a
-45.5 b
7.3 c
46.4 d
0.0 e 		91.4 a
149.5 b
195.0 c
82.1 d
0.0 e 		91.4 a
149.5 b
195.0 c
82.1 d
0.0 e 		98.4 a
144.3 b
218.5 c
89.2 d
0.0 e 		94.4 a
125.7 b
171.5 c
74.7 d
0.0 e 		93.2 a
134.3 b
175.5 c
68.0 d
0.0 e 		94.5 a
142.6 b
185.4 c
71.3 d
0.0 e 		103.0 a
133.6 b
185.9 c
81.8 d
0.0 e 		  a
  b
  c
  d 		96.4 a
137.4 b
174.6 c
66.9 d
0.0 e
NC		 97.8 a
147.3 b
192.3 c
71.7 d
0.0 e 		93.0 a
132.7 b
181.1 c
66.4 d
0.0 e 		96.9 a
147.2 b
183.7 c
66.2 d
0.0 e 		  93.2 a
142.6 b
182.1 c
65.0 d
0.0 e 		97.5 a
149.3 b
184.0 c
66.4 d
0.0 e 		     
Configuration interaction CID   75.0 a
145.7 b
187.8 c
194.5 d
0.0 e 		75.0 a
145.7 b
187.8 c
194.5 d
0.0 e 		85.4 a
141.6 b
217.4 c
203.4 d
0.0 e 		92.6 a
127.7 b
169.4 c
198.4 d
0.0 e 		    101.5 a
131.1 b
179.9 c
208.6 d
0.0 e 		   
NC		  
NC
NC		            
CISD   77.5 a
146.3 b
188.9 c
195.8 d
0.0 e 		77.5 a
146.3 b
188.9 c
195.8 d
0.0 e 		87.3 a
141.6 b
218.0 c
204.6 d
0.0 e 		93.6 a
127.1 b
170.3 c
198.9 d
0.0 e 		    102.5 a
130.4 b
180.9 c
209.0 d
0.0 e 		   
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   68.4 a
131.6 b
179.2 c
188.9 d
0.0 e 		68.4 a
131.6 b
179.2 c
188.9 d
0.0 e 		77.9 a
131.7 b
208.3 c
197.6 d
0.0 e 		85.7 a
119.5 b
166.3 c
191.6 d
0.0 e 		83.9 a
125.3 b
168.1 c
188.0 d
0.0 e 		85.6 a
133.7 b
177.5 c
190.8 d
0.0 e 		95.2 a
121.5 b
177.4 c
202.0 d
0.0 e 		87.8 a
129.1 b
178.2 c
187.1 d
0.0 e 		91.3 a
131.3 b
169.5 c
187.2 d
0.0 e
NC		 86.8 a
132.2 b
180.1 c
190.1 d
0.0 e 		84.3 a
120.8 b
173.3 c
183.8 d
0.0 e 		90.7 a
138.7 b
174.4 c
184.7 d
0.0 e 		  85.5 a
131.3 b
174.2 c
182.0 d
0.0 e 		91.8 a
141.2 b
174.9 c
184.9 d
0.0 e 		     
QCISD(T)         81.5 a
113.8 b
161.5 c
188.1 d
0.0 e 		    NC
NC
NC
NC		    
NC		 83.4 a
128.6 b
176.3 c
186.6 d
0.0 e 		81.0 a
116.4 b
169.3 c
180.1 d
0.0 e 		86.8 a
135.0 b
169.8 c
180.6 d
0.0 e 		  82.6 a
128.3 b
170.1 c
178.3 d
0.0 e 		88.2 a
138.1 b
170.5 c
181.1 d
0.0 e 		     
QCISD(T)=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		      
QCISD(TQ)        
NC		  
NC		          
NC		    
NC		        
QCISD(TQ)=FULL        
NC		  
NC		          
NC		              
Coupled Cluster CCD   62.6 a
130.4 b
175.8 c
185.7 d
0.0 e 		62.6 a
130.4 b
175.8 c
185.7 d
0.0 e 		72.9 a
130.7 b
205.7 c
194.1 d
0.0 e 		82.2 a
119.2 b
161.9 c
189.6 d
0.0 e 		80.3 a
124.6 b
163.6 c
185.9 d
0.0 e 		82.7 a
133.5 b
173.7 c
188.9 d
0.0 e 		91.5 a
121.5 b
172.7 c
200.1 d
0.0 e 		84.0 a
128.5 b
173.5 c
185.0 d
0.0 e 		88.4 a
131.4 b
166.1 c
185.6 d
0.0 e
NC		 83.5 a
131.7 b
176.2 c
188.3 d
0.0 e 		80.2 a
119.7 b
168.5 c
181.6 d
0.0 e 		88.1 a
139.1 b
171.3 c
183.2 d
0.0 e 		  82.9 a
131.1 b
171.7 c
180.1 d
0.0 e 		89.4 a
141.3 b
172.1 c
183.3 d
0.0 e 		     
CCSD         83.5 a
118.4 b
163.8 c
190.0 d
0.0 e 		        89.5 a
130.4 b
167.5 c
-49.7 d
0.0 e
NC		 84.9 a
131.2 b
178.0 c
188.7 d
0.0 e 		82.2 a
119.5 b
170.8 c
182.3 d
0.0 e 		89.0 a
137.9 b
172.7 c
183.5 d
0.0 e
  d 		  a
  b
  c
  d 		90.3 a
140.4 b
173.3 c
183.8 d
0.0 e 		     
CCSD=FULL         84.5 a
119.7 b
164.8 c
0.0 e 		        93.1 a
132.7 b
169.4 c
-48.0 d
0.0 e
NC		 85.5 a
132.2 b
178.5 c
189.2 d
0.0 e 		82.7 a
120.0 b
171.3 c
182.8 d
0.0 e 		90.1 a
139.2 b
173.2 c
184.9 d
0.0 e
46.5 d
0.0 e 		84.6 a
130.7 b
172.6 c
181.0 d
0.0 e 		91.7 a
140.7 b
173.8 c
0.0 e 		     
CCSD(T)         80.8 a
113.1 b
160.7 c
187.7 d
0.0 e 		NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC
NC
NC		 82.7 a
127.9 b
175.6 c
186.2 d
0.0 e 		80.2 a
115.6 b
168.5 c
179.7 d
0.0 e 		86.2 a
134.4 b
169.1 c
180.3 d
0.0 e
291.5 c
165.0 d
0.0 e 		81.9 a
127.5 b
169.5 c
178.0 d
0.0 e 		  a
  b
  c
  d
  d 		   
CCSD(T)=FULL         81.8 a
114.4 b
161.6 c
188.3 d
0.0 e 		         
NC		 83.3 a
128.9 b
176.1 c
186.6 d
0.0 e 		80.7 a
116.2 b
169.0 c
180.2 d
0.0 e 		  a
  c
  d
  c
  d 		82.5 a
127.9 b
169.4 c
178.1 d
0.0 e 		88.8 a
170.4 c
181.9 d
0.0 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 daug-cc-pVTZ
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 88.2 a
148.0 b
225.7 c
216.9 d
0.0 e 		100.5 a
134.9 b
177.3 c
210.1 d
0.0 e 		91.1 a
149.4 b
224.3 c
216.2 d
0.0 e 		101.9 a
135.2 b
184.9 c
208.6 d
0.0 e 		93.6 a
153.3 b
233.7 c
216.1 d
0.0 e 		94.0 a
153.5 b
233.5 c
216.3 d
0.0 e 		    108.0 a
150.6 b
200.6 c
202.6 d
0.0 e
density functional LSDA                
NC
BLYP                
NC
B1B95
0.0 e
0.0 e 		           
NC
B3LYP 82.7 a
140.8 b
193.4 c
202.6 d
0.0 e 		86.0 a
131.6 b
159.0 c
191.4 d
0.0 e 		83.3 a
138.7 b
195.7 c
205.0 d
0.0 e 		86.9 a
129.1 b
167.5 c
192.8 d
0.0 e 		89.2 a
146.8 b
205.8 c
204.8 d
0.0 e 		89.5 a
147.0 b
205.9 c
205.1 d
0.0 e 		    95.0 a
187.9 c
189.5 d
0.0 e
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                 92.9 a
173.5 c
185.2 d
0.0 e
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D -87072.4 a
-87020.3 b
-86965.8 c
-87172.0 d 		-87215.2 a
-87175.4 b
-87153.4 c
-87340.7 d 		-87091.2 a
-87040.9 b
-86984.0 c
-87191.2 d 		-87238.6 a
-87201.1 b
-87169.0 c
-87364.6 d 		NC
NC
NC
NC		 NC
NC
NC
NC		    
NC
B97D3                
NC
Moller Plesset perturbation MP2 79.6 a
123.7 b
194.7 c
198.4 d
0.0 e 		93.9 a
133.2 b
157.5 c
193.6 d
0.0 e 		80.5 a
126.5 b
195.9 c
198.7 d
0.0 e 		92.8 a
131.4 b
165.0 c
193.8 d
0.0 e 		86.0 a
134.0 b
207.1 c
198.6 d
0.0 e 		85.7 a
133.7 b
206.4 c
198.5 d
0.0 e 		    101.9 a
178.0 c
186.2 d
0.0 e
MP2=FULL                
NC
MP3                
NC
MP3=FULL                
NC
MP4                
NC
MP4=FULL                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC
Configuration interaction CID                
NC
CISD                
NC
Quadratic configuration interaction QCISD                
NC
QCISD(T)                
NC
QCISD(T)=FULL                
NC
Coupled Cluster CCD                
NC
CCSD                
NC
CCSD=FULL                
NC
CCSD(T)                
NC
CCSD(T)=FULL                
NC
Single point energy calculations (select basis sets)
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 e
0.0 e
0.0 e
0.0 e
0.0 e
MP2FC// B3LYP/6-31G*
0.0 e
0.0 e
0.0 e 		 
0.0 e
MP2FC// MP2FC/6-31G*    
0.0 e
0.0 e
0.0 e
MP4// HF/6-31G*
0.0 e
0.0 e
0.0 e 		 
0.0 e
MP4// B3LYP/6-31G*  
0.0 e
0.0 e 		 
0.0 e
MP4// MP2/6-31G*    
0.0 e 		 
0.0 e
Coupled Cluster CCSD// HF/6-31G*  
0.0 e
0.0 e 		 
0.0 e
CCSD(T)// HF/6-31G*  
0.0 e
0.0 e 		 
0.0 e
CCSD// B3LYP/6-31G*
0.0 e 		       
CCSD(T)// B3LYP/6-31G*
0.0 e 		       
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 e 		 
0.0 e
CCSD// MP2FC/6-31G*      
0.0 e 		 
CCSD(T)// MP2FC/6-31G*      
0.0 e 		 
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.