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

Isomers of C2H3N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CHNCH2 157164 2H-Azirine   sketch of 2H-Azirine
b CHNHCH 157175 1H-Azirine   sketch of 1H-Azirine
c H2CCNH 17619226 Ethenimine   sketch of Ethenimine
d HCCNH2 52324046 Ethynamine   sketch of Ethynamine
e H2CNCH 88333022 methyleneaminomethylene   sketch of methyleneaminomethylene
f CH3CN 75058 Acetonitrile 0.0 sketch of Acetonitrile
g CH3NC 593759 methyl isocyanide 99.1 sketch of methyl isocyanide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3
110.7 g
PM6
103.0 e
MNDOd
0.0 f
composite G1 200.3 a
338.5 b
111.0 c
178.0 d
229.4 e
0.0 f
100.7 g
G2MP2 196.5 a
332.2 b
109.2 c
176.9 d
225.0 e
0.0 f
96.2 g
G2 197.5 a
334.1 b
110.0 c
177.3 d
226.6 e
0.0 f
98.5 g
G3 201.6 a
337.4 b
108.2 c
174.4 d
228.0 e
0.0 f
101.7 g
G3B3 200.7 a
333.6 b
109.0 c
171.0 d
229.5 e
0.0 f
102.7 g
G3MP2
0.0 f
99.9 g
G4 197.7 a
332.3 b
110.4 c
173.9 d
228.7 e
0.0 f
100.0 g
CBS-Q 200.9 a
335.0 b
107.9 c
175.0 d
224.8 e
0.0 f
-28.9 g
molecular mechanics MM3
0.0 f

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-pVDZ daug-cc-pVTZ
hartree fock HF 247.6 a
411.7 b
231.1 c
245.8 d
361.8 e
0.0 f
99.8 g
322.4 a
451.2 b
145.3 c
176.6 d
293.2 e
0.0 f
84.5 g
322.4 a
451.2 b
145.3 c
176.6 d
293.2 e
0.0 f
84.5 g
292.3 a
429.2 b
137.2 c
168.5 d
281.2 e
0.0 f
84.0 g
230.7 a
395.7 b
143.4 c
214.2 d
281.9 e
0.0 f
87.2 g
229.7 a
388.5 b
135.2 c
201.1 d
280.5 e
0.0 f
88.0 g
229.0 a
382.6 b
130.0 c
191.2 d
272.0 e
0.0 f
80.7 g
238.0 a
399.4 b
141.6 c
205.3 d
281.1 e
0.0 f
85.3 g
235.1 a
388.5 b
132.1 c
192.3 d
279.0 e
0.0 f
85.8 g
227.4 a
383.1 b
130.2 c
196.3 d
273.5 e
0.0 f
83.9 g
229.0 a
378.5 b
125.5 c
187.5 d
270.7 e
0.0 f
83.6 g
237.3 a
388.4 b
132.9 c
189.1 d
277.9 e
0.0 f
85.1 g
231.8 a
390.0 b
132.2 c
199.9 d
275.2 e
0.0 f
87.3 g
230.3 a
381.7 b
126.2 c
188.3 d
272.1 e
0.0 f
84.3 g

0.0 f
-0.0 g
227.2 a
378.9 b
125.0 c
191.4 d
272.2 e
0.0 f
85.1 g
229.5 a
378.5 b
124.9 c
186.7 d
271.2 e
0.0 f
83.8 g

0.0 f

0.0 f
84.3 g

0.0 f

0.0 f
83.9 g
density functional LSDA
NC
NC
NC
NC
242.8 a
375.1 b
94.0 c
153.7 d
203.8 e
0.0 f
118.8 g

NC
NC
NC
NC

NC
NC
NC
NC
164.7 a
313.0 b
86.8 c
174.2 d
184.0 e
0.0 f
106.0 g
164.1 a
305.9 b
79.5 c
162.5 d
182.4 e
0.0 f
107.0 g
163.2 a
300.2 b
75.1 c
150.4 d
177.7 e
0.0 f
98.8 g
177.2 a
320.6 b
83.5 c
160.5 d
186.9 e
0.0 f
106.8 g
174.2 a
309.1 b
74.0 c
147.2 d
183.4 e
0.0 f
107.6 g
163.3 a
298.1 b
72.4 c
151.2 d
174.3 e
0.0 f
101.4 g
168.8 a
296.2 b
68.1 c
139.8 d
177.4 e
0.0 f

NC
NC
NC
167.0 a
304.7 b
75.7 c
156.2 d
176.3 e
0.0 f
105.3 g
170.1 a
300.3 b
69.4 c
142.2 d
178.1 e
0.0 f
104.9 g
  162.3 a
291.4 b
67.9 c
142.9 d
176.3 e
0.0 f
101.1 g
169.1 a
296.0 b
68.3 c
139.6 d
178.1 e
0.0 f
 
NC

0.0 f

0.0 f
BLYP 184.2 a
345.1 b
160.3 c
250.9 d
259.8 e
0.0 f
120.2 g
258.4 a
389.4 b
112.2 c
185.1 d
216.7 e
0.0 f
112.0 g
258.4 a
389.4 b
112.2 c
185.1 d
216.7 e
0.0 f
112.0 g
228.9 a
369.4 b
105.0 c
177.3 d
202.7 e
0.0 f
106.9 g
191.5 a
344.1 b
103.6 c
200.5 d
198.0 e
0.0 f
102.4 g
190.7 a
337.0 b
96.6 c
189.0 d
196.7 e
0.0 f
103.3 g
190.2 a
331.5 b
91.5 c
175.8 d
191.4 e
0.0 f
95.5 g
203.0 a
350.1 b
100.1 c
185.5 d
200.2 e
0.0 f
102.8 g
200.0 a
339.5 b
91.6 c
173.4 d
197.4 e
0.0 f
103.6 g
191.6 a
331.3 b
90.1 c
177.8 d
189.0 e
0.0 f
97.6 g
195.8 a
328.5 b
85.5 c
165.4 d
191.9 e
0.0 f
200.6 a
338.8 b
91.3 c
170.8 d
196.6 e
0.0 f
193.8 a
335.6 b
92.8 c
180.9 d
189.8 e
0.0 f
100.5 g
197.9 a
333.5 b
87.3 c
168.5 d
193.1 e
0.0 f
101.8 g
  189.3 a
323.4 b
84.5 c
167.4 d
190.4 e
0.0 f
196.5 a
328.5 b
85.5 c
165.0 d
192.4 e
0.0 f
 
0.0 f
101.8 g

0.0 f

0.0 f
B1B95 185.7 a
351.6 b
176.0 c
245.9 d
294.6 e
0.0 f
119.8 g
261.6 a
395.3 b
118.9 c
174.3 d
241.6 e
0.0 f
103.2 g
261.6 a
395.3 b
118.9 c
174.3 d
241.6 e
0.0 f
103.2 g
230.7 a
372.4 b
112.3 c
166.7 d
228.7 e
0.0 f
98.6 g
180.8 a
336.5 b
110.5 c
196.0 d
222.7 e
0.0 f
96.5 g
180.8 a
336.5 b
110.5 c
196.0 d
222.7 e
0.0 f
86.5 g
179.5 a
324.2 b
98.6 c
173.5 d
215.5 e
0.0 f
89.9 g
190.3 a
341.9 b
108.4 c
185.6 d
223.5 e
0.0 f
94.7 g
187.4 a
330.8 b
99.1 c
172.6 d
220.7 e
0.0 f
95.5 g
179.3 a
322.6 b
96.8 c
174.4 d
213.7 e
0.0 f
182.4 a
319.6 b
93.2 c
165.4 d
214.3 e
0.0 f
189.1 a
331.3 b
99.4 c
170.0 d
220.0 e
0.0 f
182.6 a
329.2 b
100.0 c
180.0 d
215.6 e
0.0 f
95.9 g
183.9 a
323.4 b
94.3 c
167.3 d
215.3 e
0.0 f
93.5 g
  178.5 a
317.6 b
92.7 c
168.7 d
214.8 e
0.0 f
183.0 a
319.7 b
93.0 c
165.0 d
214.8 e
0.0 f
98.5 g
 
0.0 f
93.5 g

0.0 f

0.0 f
B3LYP 194.0 a
357.7 b
173.3 c
246.8 d
285.1 e
0.0 f
118.5 g
270.1 a
403.4 b
118.5 c
179.2 d
235.8 e
0.0 f
109.2 g
270.1 a
403.4 b
118.5 c
179.2 d
235.8 e
0.0 f
109.2 g
239.2 a
380.7 b
111.1 c
171.0 d
221.9 e
0.0 f
104.3 g
195.7 a
351.3 b
110.5 c
199.3 d
217.6 e
0.0 f
100.8 g
194.9 a
344.1 b
103.1 c
187.5 d
216.1 e
0.0 f
101.7 g
194.3 a
338.5 b
98.1 c
175.3 d
210.0 e
0.0 f
94.0 g
206.8 a
357.0 b
107.4 c
185.7 d
219.0 e
0.0 f
100.5 g
203.7 a
346.1 b
98.4 c
173.1 d
216.2 e
0.0 f
101.3 g
195.2 a
338.2 b
96.6 c
177.2 d
208.1 e
0.0 f
96.1 g
199.1 a
335.3 b
92.2 c
166.0 d
209.8 e
0.0 f
204.6 a
345.6 b
98.3 c
170.5 d
215.1 e
0.0 f
100.2 g
198.0 a
343.4 b
99.7 c
181.3 d
209.7 e
0.0 f
99.5 g
201.0 a
339.8 b
93.7 c
168.5 d
211.1 e
0.0 f
99.5 g

0.0 f
193.6 a
331.3 b
91.4 c
168.4 d
209.0 e
0.0 f
96.1 g
199.9 a
335.4 b
92.1 c
165.6 d
210.4 e
0.0 f
98.7 g

0.0 f

0.0 f
99.5 g

0.0 f

0.0 f
B3LYPultrafine   270.1 a
403.4 b
118.5 c
179.2 d
235.8 e
0.0 f
    195.7 a
351.3 b
110.5 c
199.3 d
217.6 e
0.0 f
100.8 g
194.9 a
344.2 b
103.1 c
187.5 d
216.1 e
0.0 f
194.3 a
338.5 b
98.1 c
175.3 d
210.0 e
0.0 f
206.8 a
357.0 b
107.4 c
185.7 d
219.0 e
0.0 f
  195.2 a
338.2 b
96.6 c
177.2 d
208.1 e
0.0 f
199.1 a
335.3 b
92.2 c
166.0 d
209.8 e
0.0 f
204.6 a
345.6 b
98.3 c
170.5 d
215.0 e
0.0 f
197.9 a
343.4 b
99.7 c
181.3 d
209.7 e
0.0 f
201.0 a
339.8 b
93.7 c
168.5 d
211.1 e
0.0 f
  193.6 a
331.3 b
91.3 c
168.4 d
208.9 e
0.0 f
199.9 a
335.4 b
92.1 c
165.6 d
210.4 e
0.0 f
98.7 g
   
0.0 f

0.0 f
B3PW91 188.2 a
354.7 b
173.5 c
248.5 d
290.5 e
0.0 f
125.1 g
262.4 a
395.9 b
115.7 c
174.2 d
237.6 e
0.0 f
111.8 g
262.4 a
395.9 b
115.7 c
174.2 d
237.6 e
0.0 f
111.8 g
231.4 a
373.4 b
109.6 c
167.3 d
223.8 e
0.0 f
107.1 g
184.7 a
339.9 b
107.8 c
195.1 d
218.0 e
0.0 f
103.1 g
183.9 a
332.5 b
100.1 c
182.9 d
216.3 e
0.0 f
104.0 g
183.1 a
327.2 b
96.0 c
172.7 d
211.0 e
0.0 f
97.3 g
194.1 a
344.9 b
105.2 c
183.7 d
218.8 e
0.0 f
102.6 g
191.2 a
333.6 b
95.8 c
170.7 d
215.9 e
0.0 f
103.3 g
183.5 a
326.1 b
94.3 c
173.7 d
209.6 e
0.0 f
99.5 g
186.8 a
323.3 b
90.5 c
164.5 d
210.5 e
0.0 f
192.4 a
334.0 b
96.4 c
168.7 d
215.4 e
0.0 f
186.3 a
332.1 b
97.3 c
178.9 d
210.9 e
0.0 f
102.3 g
188.3 a
327.0 b
91.4 c
166.1 d
211.2 e
0.0 f
101.7 g
  182.2 a
320.6 b
90.4 c
167.9 d
210.4 e
0.0 f
187.3 a
323.3 b
90.3 c
164.0 d
210.9 e
0.0 f
101.3 g
 
0.0 f
101.7 g

0.0 f

0.0 f
mPW1PW91 189.3 a
356.2 b
176.7 c
247.8 d
297.0 e
0.0 f
124.5 g
263.6 a
397.1 b
117.2 c
173.3 d
242.1 e
0.0 f
110.7 g
263.6 a
397.1 b
117.2 c
173.3 d
242.1 e
0.0 f
110.7 g
232.7 a
374.6 b
111.1 c
166.5 d
228.7 e
0.0 f
106.5 g
184.3 a
340.1 b
109.5 c
195.3 d
222.7 e
0.0 f
102.7 g
183.5 a
332.6 b
101.7 c
182.8 d
221.1 e
0.0 f
103.6 g
182.8 a
327.3 b
97.4 c
172.4 d
215.4 e
0.0 f
96.9 g
193.5 a
345.0 b
107.1 c
184.3 d
223.4 e
0.0 f
102.0 g
190.5 a
333.7 b
97.5 c
171.1 d
220.5 e
0.0 f
102.8 g
182.9 a
326.2 b
95.9 c
174.0 d
214.5 e
0.0 f
99.3 g
186.1 a
323.2 b
92.0 c
164.9 d
214.8 e
0.0 f
192.2 a
334.2 b
98.0 c
168.9 d
220.0 e
0.0 f
185.8 a
332.3 b
98.9 c
179.3 d
215.6 e
0.0 f
102.0 g
187.6 a
326.9 b
92.9 c
166.5 d
215.6 e
0.0 f
101.2 g
  181.8 a
321.0 b
92.0 c
168.5 d
215.0 e
0.0 f
186.6 a
323.1 b
91.6 c
164.1 d
215.1 e
0.0 f
 
0.0 f
98.3 g

0.0 f

0.0 f
M06-2X 193.9 a
356.7 b
189.5 c
241.1 d
314.0 e
0.0 f
268.3 a
397.1 b
127.1 c
170.6 d
255.2 e
0.0 f
268.3 a
397.1 b
127.1 c
170.6 d
255.2 e
0.0 f
99.4 g
239.6 a
376.3 b
120.7 c
162.3 d
243.3 e
0.0 f
187.1 a
339.4 b
119.7 c
194.3 d
236.6 e
0.0 f
95.3 g
186.2 a
332.7 b
112.5 c
182.9 d
235.1 e
0.0 f
185.7 a
327.8 b
108.2 c
172.7 d
228.5 e
0.0 f
196.7 a
345.1 b
117.5 c
184.7 d
238.0 e
0.0 f
193.8 a
334.6 b
108.5 c
172.1 d
235.2 e
0.0 f
185.6 a
326.6 b
105.8 c
172.4 d
227.6 e
0.0 f
91.8 g

0.0 f
195.2 a
334.1 b
109.0 c
169.1 d
234.4 e
0.0 f
188.7 a
332.5 b
108.8 c
178.9 d
229.1 e
0.0 f
190.6 a
327.7 b
102.7 c
166.5 d
230.0 e
0.0 f
93.5 g
  184.4 a
321.3 b
101.0 c
167.5 d
226.9 e
0.0 f
190.1 a
324.7 b
101.7 c
164.8 d
229.6 e
0.0 f
93.0 g
   
0.0 f

0.0 f
PBEPBE 174.5 a
339.9 b
159.2 c
251.2 d
266.0 e
0.0 f
130.2 g
247.3 a
379.8 b
108.5 c
179.0 d
218.1 e
0.0 f
116.6 g
247.3 a
379.8 b
108.5 c
179.0 d
218.1 e
0.0 f
116.6 g
218.1 a
360.2 b
102.4 c
172.3 d
205.0 e
0.0 f
112.5 g
175.5 a
328.4 b
99.6 c
194.8 d
198.2 e
0.0 f
107.1 g
174.7 a
320.9 b
92.0 c
182.6 d
196.6 e
0.0 f
107.9 g
174.2 a
315.7 b
87.7 c
171.0 d
191.8 e
0.0 f
100.7 g
185.3 a
333.4 b
96.5 c
182.1 d
199.4 e
0.0 f
106.6 g
182.3 a
322.2 b
87.3 c
169.1 d
196.3 e
0.0 f
107.3 g
174.4 a
314.1 b
86.2 c
172.8 d
190.1 e
0.0 f
103.3 g
177.8 a
310.6 b
81.6 c
161.2 d
191.2 e
0.0 f
183.6 a
322.3 b
87.4 c
166.5 d
195.9 e
0.0 f
177.2 a
319.7 b
88.6 c
176.7 d
190.6 e
0.0 f
105.8 g
179.6 a
315.0 b
82.9 c
163.6 d
192.0 e
0.0 f
105.5 g
  172.8 a
307.6 b
81.4 c
164.5 d
190.9 e
0.0 f
178.3 a
310.3 b
81.2 c
160.4 d
191.4 e
0.0 f
104.5 g
 
0.0 f
105.5 g

0.0 f

0.0 f
PBEPBEultrafine   247.3 a
379.7 b
108.5 c
178.9 d
218.0 e
0.0 f
    175.5 a
328.3 b
99.5 c
194.8 d
198.1 e
0.0 f
174.6 a
320.8 b
92.0 c
182.6 d
196.5 e
0.0 f
174.1 a
315.7 b
87.6 c
171.0 d
191.8 e
0.0 f
185.3 a
333.4 b
96.4 c
182.1 d
199.3 e
0.0 f
  174.4 a
314.1 b
86.2 c
172.8 d
190.1 e
0.0 f
177.8 a
310.6 b
81.6 c
161.2 d
191.2 e
0.0 f
183.6 a
322.3 b
87.3 c
166.5 d
195.9 e
0.0 f
177.2 a
319.7 b
88.6 c
176.7 d
190.6 e
0.0 f
179.6 a
314.9 b
82.8 c
163.6 d
192.0 e
0.0 f
  172.8 a
307.6 b
81.4 c
164.5 d
190.9 e
0.0 f
178.3 a
310.3 b
81.2 c
160.4 d
191.4 e
0.0 f
   
0.0 f

0.0 f
PBE1PBE 187.3 a
354.8 b
176.3 c
247.8 d
297.6 e
0.0 f
261.7 a
395.3 b
116.9 c
173.3 d
241.7 e
0.0 f
261.7 a
395.3 b
116.9 c
173.3 d
241.7 e
0.0 f
231.2 a
373.2 b
110.7 c
166.3 d
228.9 e
0.0 f
181.8 a
337.5 b
108.9 c
194.8 d
222.5 e
0.0 f
103.9 g
181.8 a
337.4 b
108.9 c
194.8 d
222.5 e
0.0 f
180.2 a
324.6 b
96.6 c
171.8 d
215.1 e
0.0 f
190.8 a
342.3 b
106.4 c
183.9 d
223.0 e
0.0 f
187.8 a
330.8 b
96.8 c
170.5 d
220.0 e
0.0 f
180.0 a
323.2 b
95.2 c
173.6 d
214.2 e
0.0 f
183.0 a
319.8 b
91.0 c
163.7 d
214.0 e
0.0 f
189.4 a
331.1 b
97.1 c
167.9 d
219.4 e
0.0 f
183.3 a
329.7 b
98.0 c
178.4 d
215.3 e
0.0 f
184.6 a
323.6 b
91.9 c
165.4 d
214.9 e
0.0 f
  179.1 a
318.0 b
91.0 c
167.5 d
214.5 e
0.0 f
183.6 a
319.6 b
90.5 c
162.9 d
214.3 e
0.0 f
   
0.0 f

0.0 f
HSEh1PBE 188.1 a
355.4 b
176.0 c
247.9 d
296.7 e
0.0 f
263.4 a
397.4 b
116.3 c
173.0 d
240.7 e
0.0 f
112.1 g
263.4 a
397.4 b
116.3 c
173.0 d
240.7 e
0.0 f
232.2 a
374.3 b
110.1 c
166.2 d
227.6 e
0.0 f
182.9 a
338.6 b
108.6 c
194.8 d
221.7 e
0.0 f
104.1 g
182.0 a
331.0 b
100.7 c
182.3 d
220.0 e
0.0 f
181.3 a
325.7 b
96.3 c
171.6 d
214.2 e
0.0 f
97.9 g
192.3 a
343.6 b
106.0 c
183.6 d
222.2 e
0.0 f
189.3 a
332.2 b
96.5 c
170.3 d
219.2 e
0.0 f
181.4 a
324.6 b
94.8 c
173.4 d
212.9 e
0.0 f
184.5 a
321.1 b
90.6 c
163.4 d
213.1 e
0.0 f
190.9 a
332.5 b
96.7 c
167.5 d
218.5 e
0.0 f
184.6 a
330.8 b
97.8 c
178.3 d
214.4 e
0.0 f
186.2 a
325.2 b
91.7 c
165.2 d
214.0 e
0.0 f
102.1 g
  180.3 a
319.0 b
90.6 c
167.0 d
213.5 e
0.0 f
185.2 a
321.2 b
90.3 c
162.7 d
213.4 e
0.0 f
   
0.0 f

0.0 f
TPSSh 183.6 a
352.8 b
175.8 c
261.4 d
284.0 e
0.0 f
254.0 a
387.7 b
118.2 c
186.6 d
232.2 e
0.0 f
254.0 a
387.7 b
118.2 c
186.6 d
232.2 e
0.0 f
224.0 a
367.8 b
112.2 c
179.6 d
217.4 e
0.0 f
178.3 a
336.4 b
110.9 c
205.4 d
212.0 e
0.0 f
98.4 g
177.4 a
329.4 b
103.7 c
194.0 d
210.5 e
0.0 f
176.6 a
324.0 b
99.2 c
183.3 d
205.1 e
0.0 f
93.1 g
187.0 a
340.6 b
108.0 c
194.1 d
212.9 e
0.0 f
184.1 a
330.1 b
99.5 c
182.0 d
210.4 e
0.0 f
177.5 a
324.0 b
98.9 c
185.7 d
205.1 e
0.0 f
95.9 g
180.3 a
320.7 b
94.5 c
175.8 d
205.5 e
0.0 f
185.9 a
330.5 b
99.4 c
179.1 d
210.1 e
0.0 f
179.7 a
329.2 b
101.5 c
190.7 d
205.8 e
0.0 f
181.9 a
324.4 b
95.3 c
177.3 d
206.0 e
0.0 f
97.4 g

0.0 f
175.8 a
318.1 b
94.7 c
179.8 d
205.5 e
0.0 f
181.0 a
320.8 b
94.0 c
174.8 d
205.7 e
0.0 f

0.0 f
 
0.0 f

0.0 f
wB97X-D 193.1 a
359.6 b
185.1 c
250.5 d
306.1 e
0.0 f
268.6 a
402.1 b
123.1 c
173.0 d
253.2 e
0.0 f
268.6 a
402.1 b
123.1 c
173.0 d
253.2 e
0.0 f
107.5 g
236.7 a
378.2 b
117.6 c
167.6 d
239.4 e
0.0 f
189.7 a
345.3 b
115.5 c
197.5 d
233.5 e
0.0 f
98.7 g
188.8 a
338.2 b
108.0 c
185.6 d
232.0 e
0.0 f
188.4 a
333.1 b
103.8 c
175.5 d
226.6 e
0.0 f
92.6 g
199.1 a
350.5 b
113.2 c
186.2 d
233.9 e
0.0 f
196.3 a
339.7 b
104.1 c
173.7 d
231.3 e
0.0 f
98.7 g
188.3 a
331.7 b
101.9 c
176.2 d
224.2 e
0.0 f
191.9 a
329.9 b
98.7 c
168.2 d
225.7 e
0.0 f
197.7 a
340.5 b
105.1 c
172.3 d
231.3 e
0.0 f
98.5 g
191.2 a
338.1 b
105.3 c
182.0 d
226.2 e
0.0 f
91.4 g
193.3 a
333.6 b
100.0 c
170.3 d
226.5 e
0.0 f
97.3 g

0.0 f
187.3 a
327.0 b
97.9 c
171.2 d
225.3 e
0.0 f
192.5 a
330.2 b
99.0 c
168.3 d
226.4 e
0.0 f
97.0 g
   
0.0 f

0.0 f
B97D3 185.7 a
350.5 b
163.6 c
255.9 d
269.7 e
0.0 f
257.9 a
389.0 b
110.6 c
181.9 d
219.9 e
0.0 f
109.0 g
257.9 a
389.0 b
110.6 c
181.9 d
219.9 e
0.0 f
227.6 a
369.0 b
104.6 c
175.3 d
205.9 e
0.0 f
184.8 a
338.6 b
102.3 c
197.9 d
200.6 e
0.0 f
100.8 g
183.9 a
331.2 b
94.9 c
186.1 d
199.1 e
0.0 f
183.4 a
325.9 b
90.4 c
174.7 d
194.2 e
0.0 f
94.9 g
194.2 a
343.4 b
99.3 c
186.0 d
201.4 e
0.0 f
191.2 a
332.5 b
90.6 c
173.5 d
198.8 e
0.0 f
100.9 g
184.4 a
325.4 b
89.5 c
176.7 d
192.9 e
0.0 f
187.6 a
322.2 b
85.1 c
166.1 d
193.9 e
0.0 f
98.6 g
193.3 a
333.2 b
90.4 c
170.6 d
198.5 e
0.0 f
100.7 g
186.5 a
330.6 b
92.1 c
181.3 d
193.6 e
0.0 f
189.4 a
326.7 b
86.4 c
168.5 d
194.7 e
0.0 f
99.3 g

0.0 f
182.6 a
319.2 b
85.2 c
169.6 d
193.8 e
0.0 f
188.4 a
322.6 b
84.9 c
165.7 d
194.4 e
0.0 f
98.7 g
   
0.0 f

0.0 f
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 281.6 a
467.9 b
288.0 c
300.6 d
429.3 e
0.0 f
167.7 g
309.5 a
453.9 b
176.3 c
217.7 d
311.0 e
0.0 f
131.1 g
309.5 a
453.9 b
176.3 c
217.7 d
311.0 e
0.0 f
131.1 g
278.5 a
432.4 b
170.8 c
210.4 d
305.4 e
0.0 f
134.5 g
209.7 a
373.4 b
152.7 c
218.9 d
279.2 e
0.0 f
120.0 g
208.2 a
367.8 b
146.6 c
210.3 d
277.3 e
0.0 f
119.6 g
203.9 a
359.5 b
138.8 c
198.1 d
267.0 e
0.0 f
110.9 g
214.5 a
376.8 b
148.6 c
207.8 d
275.3 e
0.0 f
117.4 g
210.4 a
364.3 b
139.2 c
195.5 d
272.2 e
0.0 f
116.7 g
205.9 a
354.4 b
133.9 c
191.8 d
263.7 e
0.0 f
115.4 g
202.6 a
344.8 b
125.7 c
180.1 d
255.8 e
0.0 f
210.3 a
363.8 b
138.9 c
194.9 d
271.6 e
0.0 f
117.4 g
212.4 a
370.1 b
142.1 c
205.1 d
269.9 e
0.0 f
117.3 g
205.3 a
350.0 b
127.5 c
182.9 d
260.0 e
0.0 f
114.5 g

0.0 f
206.7 a
352.7 b
130.4 c
190.9 d
263.2 e
0.0 f
113.0 g
203.4 a
343.7 b
124.5 c
179.4 d
258.1 e
0.0 f
113.9 g
 
0.0 f
114.5 g

0.0 f

0.0 f
MP2=FULL 281.5 a
467.9 b
288.0 c
300.6 d
429.3 e
0.0 f
167.8 g
309.3 a
453.7 b
176.2 c
217.3 d
310.5 e
0.0 f
130.7 g
309.3 a
453.7 b
176.2 c
217.3 d
310.5 e
0.0 f
130.7 g
278.5 a
432.3 b
170.7 c
210.2 d
305.0 e
0.0 f
134.2 g
210.5 a
374.1 b
152.4 c
218.2 d
278.6 e
0.0 f
120.4 g
209.0 a
368.6 b
146.3 c
209.6 d
276.8 e
0.0 f
120.0 g
204.6 a
360.1 b
138.5 c
197.4 d
266.0 e
0.0 f
110.8 g
214.7 a
377.0 b
148.1 c
207.0 d
275.1 e
0.0 f
118.1 g
210.5 a
364.4 b
138.8 c
194.7 d
272.0 e
0.0 f
117.3 g
209.9 a
359.8 b
135.4 c
194.1 d
265.4 e
0.0 f
117.3 g
203.3 a
345.4 b
124.9 c
178.7 d
255.2 e
0.0 f
210.3 a
363.7 b
138.6 c
194.0 d
271.0 e
0.0 f
212.6 a
370.4 b
141.8 c
204.8 d
269.4 e
0.0 f
117.4 g
205.6 a
350.8 b
126.0 c
181.0 d
259.2 e
0.0 f
117.8 g

0.0 f
206.8 a
353.0 b
130.1 c
190.7 d
262.7 e
0.0 f
202.7 a
344.8 b
122.7 c
178.8 d
255.0 e
0.0 f
113.2 g

0.0 f

NC

0.0 f

0.0 f
MP3         200.2 a
355.4 b
135.0 c
206.6 d
265.9 e
0.0 f
  179.3 a
327.0 b
105.8 c
171.0 d
237.4 e
0.0 f
      198.2 a
335.9 b
112.8 c
173.8 d
247.1 e
0.0 f
203.0 a
348.8 b
124.0 c
185.5 d
260.0 e
0.0 f
203.3 a
354.3 b
125.3 c
195.4 d
256.2 e
0.0 f
200.6 a
339.9 b
113.2 c
174.7 d
250.3 e
0.0 f
         
0.0 f

0.0 f
MP3=FULL   287.9 a
418.2 b
148.9 c
192.6 d
284.4 e
0.0 f
287.9 a
418.2 b
148.9 c
192.6 d
284.4 e
0.0 f
255.0 a
391.8 b
138.0 c
181.1 d
273.0 e
0.0 f
201.1 a
356.3 b
134.8 c
206.0 d
265.6 e
0.0 f
106.4 g
199.5 a
351.7 b
129.5 c
198.7 d
263.8 e
0.0 f
197.0 a
344.7 b
122.7 c
187.4 d
253.6 e
0.0 f
96.6 g
207.1 a
360.8 b
131.6 c
196.2 d
262.6 e
0.0 f
202.9 a
349.8 b
123.4 c
185.6 d
259.7 e
0.0 f
204.4 a
348.9 b
120.7 c
186.0 d
255.6 e
0.0 f
199.1 a
336.7 b
112.2 c
172.5 d
247.0 e
0.0 f
203.0 a
348.8 b
123.9 c
184.7 d
259.6 e
0.0 f
203.6 a
354.6 b
125.1 c
195.1 d
255.8 e
0.0 f
201.0 a
341.2 b
112.0 c
173.0 d
250.2 e
0.0 f
  200.4 a
341.3 b
114.7 c
182.9 d
250.2 e
0.0 f

336.7 b
109.5 c
172.1 d
246.6 e
0.0 f
   
0.0 f
 
MP4   294.4 a
429.3 b
154.6 c
210.1 d
284.2 e
0.0 f
109.4 g
    208.2 a
368.9 b
143.0 c
220.0 d
264.1 e
0.0 f
108.0 g
      208.8 a
361.6 b
132.7 c
199.3 d
258.9 e
0.0 f
  202.1 a
344.1 b
120.7 c
184.8 d
245.1 e
0.0 f
208.3 a
360.0 b
132.2 c
198.0 d
258.5 e
0.0 f
210.6 a
366.9 b
134.3 c
208.5 d
255.3 e
0.0 f
204.9 a
348.9 b
121.8 c
186.6 d
249.0 e
0.0 f
  204.3 a
349.0 b
122.3 c
195.3 d
248.5 e
0.0 f
202.8 a
342.5 b
119.0 c
183.2 d
247.5 e
0.0 f
   
0.0 f

0.0 f
MP4=FULL   294.2 a
429.1 b
154.5 c
209.8 d
283.7 e
0.0 f
    209.0 a
369.7 b
142.8 c
219.4 d
263.6 e
0.0 f
      209.1 a
361.8 b
132.4 c
198.5 d
258.8 e
0.0 f
  203.1 a
345.0 b
120.0 c
183.4 d
244.8 e
0.0 f
  210.9 a
367.3 b
134.0 c
208.2 d
254.9 e
0.0 f
205.5 a
350.1 b
120.4 c
184.7 d
248.7 e
0.0 f
  204.6 a
349.7 b
123.1 c
194.7 d
248.8 e
0.0 f
202.3 a
344.1 b
117.3 c
182.8 d
244.3 e
0.0 f
   
0.0 f

0.0 f
B2PLYP 226.5 a
397.8 b
214.1 c
265.3 d
329.9 e
0.0 f
287.2 a
423.6 b
139.4 c
192.5 d
260.1 e
0.0 f
287.2 a
423.6 b
139.4 c
192.5 d
260.1 e
0.0 f
256.5 a
401.9 b
132.8 c
183.9 d
248.9 e
0.0 f
204.1 a
363.3 b
127.8 c
207.9 d
239.6 e
0.0 f
107.6 g
203.0 a
356.6 b
120.7 c
196.9 d
238.0 e
0.0 f
200.9 a
349.8 b
114.5 c
184.7 d
230.3 e
0.0 f
212.3 a
367.6 b
124.2 c
195.7 d
238.8 e
0.0 f
209.0 a
356.1 b
115.0 c
183.0 d
235.8 e
0.0 f
202.4 a
348.3 b
112.5 c
184.7 d
228.6 e
0.0 f
103.0 g
203.3 a
342.4 b
106.4 c
173.2 d
226.4 e
0.0 f
209.5 a
355.5 b
114.8 c
180.6 d
234.9 e
0.0 f
206.4 a
357.0 b
117.0 c
191.8 d
231.4 e
0.0 f
205.5 a
347.3 b
107.9 c
175.8 d
228.6 e
0.0 f
104.6 g
  201.1 a
342.5 b
107.3 c
178.2 d
228.2 e
0.0 f
204.0 a
342.2 b
105.8 c
172.6 d
227.5 e
0.0 f
103.8 g
   
0.0 f

0.0 f
B2PLYP=FULL 226.5 a
397.8 b
214.1 c
265.4 d
329.9 e
0.0 f
287.1 a
423.6 b
139.4 c
192.4 d
259.9 e
0.0 f
287.1 a
423.6 b
139.4 c
192.4 d
259.9 e
0.0 f
256.5 a
401.9 b
132.8 c
183.8 d
248.8 e
0.0 f
204.3 a
363.6 b
127.7 c
207.7 d
239.5 e
0.0 f
203.3 a
356.8 b
120.6 c
196.8 d
237.9 e
0.0 f
201.1 a
350.0 b
114.5 c
184.6 d
230.1 e
0.0 f
212.4 a
367.7 b
124.1 c
195.5 d
238.8 e
0.0 f
209.0 a
356.2 b
114.9 c
182.7 d
235.8 e
0.0 f
203.6 a
349.9 b
113.0 c
185.4 d
229.3 e
0.0 f
203.5 a
342.6 b
106.1 c
172.7 d
226.3 e
0.0 f
209.5 a
355.5 b
114.7 c
180.4 d
234.8 e
0.0 f
206.5 a
357.1 b
116.9 c
191.7 d
231.3 e
0.0 f
205.7 a
347.6 b
107.6 c
175.3 d
228.5 e
0.0 f
  201.2 a
342.6 b
107.2 c
178.1 d
228.1 e
0.0 f
203.9 a
342.6 b
105.4 c
172.5 d
226.7 e
0.0 f
   
0.0 f
 
Configuration interaction CID   300.5 a
433.5 b
154.3 c
195.4 d
295.1 e
0.0 f
111.3 g
300.5 a
433.5 b
154.3 c
195.4 d
295.1 e
0.0 f
111.3 g
268.6 a
409.0 b
145.5 c
184.5 d
284.7 e
0.0 f
110.9 g
209.2 a
369.3 b
141.1 c
211.4 d
274.5 e
0.0 f
101.4 g
    216.1 a
374.5 b
138.6 c
202.1 d
272.0 e
0.0 f
98.3 g
    206.4 a
350.3 b
120.3 c
180.5 d
258.8 e
0.0 f
  211.8 a
367.9 b
131.4 c
200.6 d
265.2 e
0.0 f
208.8 a
354.4 b
120.6 c
181.2 d
261.5 e
0.0 f
         
0.0 f

0.0 f
CISD   300.3 a
432.7 b
152.1 c
195.1 d
288.2 e
0.0 f
108.6 g
300.3 a
432.7 b
152.1 c
195.1 d
288.2 e
0.0 f
108.6 g
269.0 a
409.4 b
143.7 c
185.0 d
277.8 e
0.0 f
108.6 g
210.0 a
370.4 b
140.5 c
212.1 d
271.4 e
0.0 f
101.2 g
    216.8 a
375.7 b
138.3 c
203.1 d
269.5 e
0.0 f
98.4 g
    206.8 a
351.1 b
120.1 c
181.2 d
257.0 e
0.0 f
  212.5 a
368.8 b
131.0 c
201.3 d
262.7 e
0.0 f
209.2 a
355.2 b
120.5 c
182.0 d
259.8 e
0.0 f
         
0.0 f
 
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD
NC
295.2 a
423.8 b
152.7 c
200.0 d
276.8 e
0.0 f
112.8 g
295.2 a
423.8 b
152.7 c
200.0 d
276.8 e
0.0 f
112.7 g
264.9 a
402.3 b
144.4 c
190.3 d
266.5 e
0.0 f
113.6 g
207.7 a
364.2 b
139.6 c
212.8 d
259.4 e
0.0 f
104.9 g
206.1 a
359.6 b
134.7 c
205.2 d
258.3 e
0.0 f
104.6 g
203.3 a
352.9 b
128.5 c
194.3 d
249.8 e
0.0 f
96.1 g
213.5 a
369.3 b
137.4 c
204.3 d
256.9 e
0.0 f
101.1 g
209.7 a
358.8 b
129.8 c
193.7 d
255.0 e
0.0 f
100.5 g
205.6 a
350.8 b
124.2 c
190.0 d
248.1 e
0.0 f
100.2 g
203.7 a
344.0 b
119.1 c
181.2 d
243.7 e
0.0 f
210.0 a
357.9 b
130.2 c
192.2 d
255.7 e
0.0 f
210.2 a
363.2 b
131.2 c
202.8 d
250.9 e
0.0 f
101.3 g
206.4 a
348.5 b
119.7 c
182.4 d
246.9 e
0.0 f
100.3 g
  205.4 a
348.6 b
121.6 c
190.6 d
246.3 e
0.0 f
204.7 a
343.2 b
117.5 c
179.7 d
245.9 e
0.0 f
99.8 g
 
NC

0.0 f

0.0 f
QCISD(T)         203.1 a
359.7 b
137.6 c
214.2 d
250.9 e
0.0 f
106.3 g
 
NC
208.2 a
364.0 b
135.3 c
205.1 d
248.6 e
0.0 f

NC
  198.5 a
337.2 b
115.8 c
180.0 d
234.2 e
0.0 f
204.2 a
351.4 b
126.9 c
192.1 d
246.6 e
0.0 f
206.0 a
358.2 b
129.0 c
203.0 d
243.1 e
0.0 f
201.1 a
341.6 b
116.6 c
181.5 d
237.8 e
0.0 f
  200.9 a
342.5 b
118.7 c
189.9 d
237.7 e
0.0 f
199.3 a
335.9 b
114.1 c
178.3 d
236.4 e
0.0 f
   
0.0 f

0.0 f
QCISD(T)=FULL         204.0 a
360.6 b
137.4 c
213.7 d
250.6 e
0.0 f
  199.2 a
348.4 b
125.5 c
193.9 d
240.5 e
0.0 f
      199.3 a
338.1 b
115.0 c
178.6 d
234.0 e
0.0 f
  206.2 a
358.6 b
128.7 c
202.6 d
242.6 e
0.0 f
201.6 a
343.0 b
179.8 d
237.9 e
0.0 f

0.0 f
201.1 a
342.9 b
118.5 c
189.8 d
237.4 e
0.0 f
198.8 a
337.6 b
112.5 c
178.1 d
0.0 f

0.0 f
 
0.0 f

0.0 f
Coupled Cluster CCD
NC
295.8 a
426.2 b
157.6 c
201.0 d
295.5 e
0.0 f
118.9 g
295.8 a
426.2 b
157.6 c
201.0 d
295.5 e
0.0 f
118.9 g
264.3 a
402.2 b
148.5 c
190.1 d
285.9 e
0.0 f
119.0 g
206.1 a
362.2 b
141.9 c
211.6 d
272.3 e
0.0 f
106.3 g
204.5 a
357.7 b
137.0 c
204.5 d
270.7 e
0.0 f
105.6 g
202.0 a
351.2 b
130.4 c
193.7 d
261.3 e
0.0 f
97.0 g
212.2 a
367.1 b
139.3 c
202.6 d
268.7 e
0.0 f
102.2 g
208.3 a
357.0 b
131.6 c
192.5 d
266.3 e
0.0 f
101.1 g
204.6 a
349.3 b
125.9 c
188.7 d
259.0 e
0.0 f
100.7 g
202.9 a
342.7 b
120.5 c
180.0 d
253.9 e
0.0 f
208.8 a
356.3 b
131.8 c
191.4 d
266.9 e
0.0 f
208.9 a
361.6 b
133.2 c
201.6 d
262.5 e
0.0 f
102.2 g
205.4 a
346.9 b
121.0 c
180.9 d
257.1 e
0.0 f
100.2 g
  205.1 a
348.0 b
123.2 c
189.5 d
257.3 e
0.0 f
  a
  b
  c
  e
 
NC

0.0 f
 
CCSD         206.7 a
363.0 b
140.0 c
212.0 d
261.6 e
0.0 f
105.8 g
205.2 a
358.4 b
135.1 c
204.6 d
260.5 e
0.0 f
202.6 a
351.9 b
128.9 c
193.7 d
251.8 e
0.0 f
212.7 a
368.2 b
137.9 c
203.6 d
259.0 e
0.0 f
208.9 a
357.8 b
130.2 c
193.1 d
257.0 e
0.0 f
204.8 a
349.8 b
124.5 c
189.3 d
250.0 e
0.0 f
100.8 g
203.1 a
343.2 b
119.4 c
180.6 d
245.5 e
0.0 f
209.3 a
356.9 b
130.6 c
191.7 d
257.7 e
0.0 f
209.4 a
362.2 b
131.6 c
202.1 d
252.9 e
0.0 f
205.7 a
347.6 b
120.0 c
181.7 d
248.8 e
0.0 f
100.5 g
  205.0 a
348.0 b
122.0 c
190.0 d
248.2 e
0.0 f

342.4 b
117.8 c
0.0 f
100.1 g
   
0.0 f
 
CCSD=FULL         207.6 a
363.8 b
139.8 c
211.4 d
261.3 e
0.0 f
106.3 g
        209.5 a
356.0 b
126.6 c
192.3 d
252.8 e
0.0 f
103.2 g

344.1 b
118.7 c
179.2 d
245.5 e
0.0 f
209.4 a
357.0 b
130.4 c
190.8 d
257.5 e
0.0 f
209.6 a
362.6 b
131.4 c
201.8 d
252.5 e
0.0 f
206.1 a
348.8 b
118.6 c
179.9 d
248.8 e
0.0 f
104.5 g

0.0 f
205.2 a
348.4 b
121.8 c
189.9 d
247.9 e
0.0 f
  a
  c
  d
  e
  g
   
0.0 f
 
CCSD(T)         202.6 a
359.2 b
137.8 c
213.9 d
252.0 e
0.0 f
106.5 g
201.2 a
354.2 b
132.5 c
205.8 d
250.9 e
0.0 f
198.1 a
347.2 b
125.8 c
194.4 d
242.2 e
0.0 f
160.1 g
207.9 a
363.6 b
135.5 c
204.8 d
249.7 e
0.0 f
204.0 a
352.4 b
127.3 c
193.3 d
247.5 e
0.0 f
102.6 g
200.5 a
344.5 b
121.8 c
189.3 d
240.3 e
0.0 f
198.2 a
336.9 b
115.9 c
179.7 d
235.2 e
0.0 f
203.9 a
351.0 b
127.1 c
191.9 d
247.7 e
0.0 f
205.6 a
357.8 b
129.1 c
202.7 d
244.1 e
0.0 f
200.8 a
116.8 c
181.2 d
238.8 e
0.0 f

0.0 f
200.7 a
342.4 b
118.8 c
189.7 d
238.6 e
0.0 f
199.1 a
335.7 b
114.2 c
178.0 d
237.3 e
0.0 f
   
0.0 f
 
CCSD(T)=FULL         203.5 a
360.1 b
137.6 c
213.3 d
251.7 e
0.0 f
          199.1 a
337.8 b
115.2 c
178.3 d
0.0 f
204.0 a
351.0 b
126.8 c
191.0 d
247.4 e
0.0 f
206.0 a
358.3 b
129.1 c
202.6 d
243.8 e
0.0 f
201.3 a
342.6 b
115.5 c
179.5 d
238.9 e
0.0 f

0.0 f
200.9 a
342.7 b
118.7 c
189.6 d
238.3 e
0.0 f
198.6 a
337.3 b
112.7 c
177.9 d
234.9 e
0.0 f
   
0.0 f

0.0 f
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-pVDZ 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 279.6 a
422.0 b
149.6 c
191.9 d
266.8 e
0.0 f
65.9 g
222.8 a
391.4 b
151.1 c
237.3 d
269.3 e
0.0 f
74.5 g
279.5 a
413.1 b
140.5 c
162.6 d
270.9 e
0.0 f
68.7 g
231.1 a
390.0 b
144.8 c
207.9 d
276.9 e
0.0 f
79.7 g
290.8 a
420.4 b
135.5 c
157.1 d
269.6 e
0.0 f
72.8 g
290.7 a
420.2 b
135.5 c
156.5 d
269.9 e
0.0 f
72.9 g
    230.5 a
380.8 b
125.6 c
187.4 d
271.9 e
0.0 f
84.1 g
density functional LSDA                 169.6 a
298.8 b
68.7 c
141.3 d
177.8 e
0.0 f
BLYP                 197.2 a
331.8 b
86.4 c
167.3 d
192.6 e
0.0 f
B1B95
0.0 f
80.6 g

0.0 f
88.4 g
            183.7 a
322.1 b
93.5 c
166.2 d
214.9 e
0.0 f
B3LYP 226.4 a
365.5 b
117.7 c
183.7 d
208.1 e
0.0 f
79.5 g
187.6 a
342.1 b
114.7 c
212.5 d
206.8 e
0.0 f
82.5 g
227.2 a
362.5 b
110.7 c
162.2 d
210.1 e
0.0 f
81.5 g
195.5 a
343.3 b
109.4 c
190.5 d
211.9 e
0.0 f
87.8 g
237.1 a
368.8 b
106.2 c
157.0 d
205.0 e
0.0 f
89.5 g
236.5 a
368.7 b
106.1 c
157.1 d
205.0 e
0.0 f
89.6 g
    200.6 a
338.3 b
92.8 c
167.4 d
210.6 e
0.0 f
98.6 g
B3LYPultrafine                 200.6 a
338.3 b
92.8 c
167.4 d
210.6 e
0.0 f
B3PW91                 187.9 a
325.7 b
90.8 c
165.3 d
210.8 e
0.0 f
mPW1PW91                 187.3 a
325.7 b
92.3 c
165.6 d
215.2 e
0.0 f
M06-2X                 189.9 a
325.9 b
102.6 c
165.5 d
229.0 e
0.0 f
PBEPBE                 179.2 a
313.5 b
82.1 c
162.7 d
191.5 e
0.0 f
104.8 g
PBEPBEultrafine                 179.2 a
313.5 b
82.1 c
162.7 d
191.5 e
0.0 f
PBE1PBE                 184.3 a
322.2 b
91.3 c
164.5 d
214.5 e
0.0 f
HSEh1PBE                 185.9 a
323.7 b
90.9 c
164.1 d
213.6 e
0.0 f
TPSSh                 181.6 a
323.0 b
94.6 c
176.2 d
205.8 e
0.0 f
wB97X-D 224.6 a
366.1 b
125.4 c
184.0 d
223.8 e
0.0 f
182.0 a
338.6 b
121.0 c
215.2 d
221.1 e
0.0 f
226.3 a
362.5 b
117.4 c
160.3 d
227.0 e
0.0 f
190.6 a
339.8 b
114.6 c
190.8 d
227.4 e
0.0 f
234.4 a
368.3 b
115.4 c
157.7 d
225.7 e
0.0 f
233.9 a
368.2 b
115.3 c
157.7 d
225.7 e
0.0 f
    193.2 a
332.6 b
99.1 c
169.0 d
226.3 e
0.0 f
B97D3                 189.2 a
325.3 b
85.5 c
167.1 d
194.3 e
0.0 f
Moller Plesset perturbation MP2 265.3 a
418.7 b
179.2 c
225.2 d
293.8 e
0.0 f
111.9 g
202.3 a
367.9 b
159.7 c
236.2 d
269.2 e
0.0 f
104.0 g
261.1 a
412.1 b
170.3 c
203.8 d
294.0 e
0.0 f
115.3 g
204.1 a
362.1 b
151.0 c
212.9 d
271.2 e
0.0 f
108.5 g
279.7 a
421.0 b
167.5 c
196.9 d
290.9 e
0.0 f
121.4 g
279.3 a
420.9 b
167.8 c
197.3 d
291.4 e
0.0 f
121.4 g
    204.6 a
348.4 b
126.4 c
182.1 d
259.7 e
0.0 f
114.7 g
MP2=FULL                 204.8 a
349.1 b
127.0 c
182.6 d
260.2 e
0.0 f
MP3                 200.3 a
338.9 b
112.5 c
174.3 d
250.4 e
0.0 f
MP3=FULL                   a
  b
  c
  d
  e
MP4                 204.2 a
347.4 b
120.8 c
185.9 d
248.9 e
0.0 f
MP4=FULL                 204.5 a
348.3 b
121.6 c
186.5 d
249.7 e
0.0 f
B2PLYP                 205.0 a
345.7 b
107.0 c
174.7 d
228.1 e
0.0 f
B2PLYP=FULL                 205.1 a
345.9 b
107.2 c
174.9 d
228.4 e
0.0 f
Configuration interaction CID                 208.6 a
120.0 c
180.8 d
261.7 e
0.0 f
CISD                 209.0 a
354.2 b
119.9 c
181.6 d
260.0 e
0.0 f
Quadratic configuration interaction QCISD                 206.1 a
347.4 b
119.0 c
181.9 d
247.1 e
0.0 f
QCISD(T)                 200.6 a
340.4 b
115.8 c
181.0 d
237.9 e
0.0 f
QCISD(T)=FULL                 200.9 a
341.4 b
116.7 c
181.7 d
238.9 e
0.0 f
Coupled Cluster CCD                 205.1 a
345.9 b
120.3 c
180.5 d
257.3 e
0.0 f
CCSD                 205.4 a
346.5 b
119.3 c
181.2 d
248.9 e
0.0 f
CCSD=FULL                 205.8 a
347.5 b
120.2 c
181.9 d
250.1 e
0.0 f
CCSD(T)                 200.4 a
340.2 b
116.1 c
180.8 d
239.0 e
0.0 f
CCSD(T)=FULL                 200.7 a
341.1 b
116.8 c
239.9 e
0.0 f

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
  g
 
  g
   
0.0 f
110.3 g
MP2FC// B3LYP/6-31G*
  g

  g

  g
   
0.0 f
113.2 g
MP2FC// MP2FC/6-31G*
0.0 f

0.0 f

0.0 f
114.3 g

  g
 
0.0 f
114.3 g
MP4// HF/6-31G*
  g

0.0 f

  g
   
0.0 f
102.6 g
MP4// B3LYP/6-31G*  
  g

  g
   
0.0 f
104.5 g
MP4// MP2/6-31G*
0.0 f
 
  g
   
0.0 f
105.3 g
Coupled Cluster CCSD// HF/6-31G*
0.0 f

0.0 f

0.0 f

0.0 f

0.0 f

0.0 f
CCSD(T)// HF/6-31G*          
0.0 f
CCSD// B3LYP/6-31G*
0.0 f
97.8 g

0.0 f

0.0 f
   
0.0 f
CCSD(T)// B3LYP/6-31G*
  g
       
0.0 f
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 f
101.7 g
   
0.0 f
101.7 g
CCSD// MP2FC/6-31G*
0.0 f

0.0 f

0.0 f

0.0 f
97.9 g
 
0.0 f
CCSD(T)// MP2FC/6-31G*  
0.0 f

0.0 f

0.0 f
99.1 g
 
0.0 f
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.