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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C2H3N

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CN 75058 Acetonitrile 0.0 sketch of Acetonitrile
b CHNCH2 157164 2H-Azirine   sketch of 2H-Azirine
c CHNHCH 157175 1H-Azirine   sketch of 1H-Azirine
d CH3NC 593759 methyl isocyanide   sketch of methyl isocyanide
e H2CCNH 17619226 Ethenimine   sketch of Ethenimine
f HCCNH2 52324046 Ethynamine   sketch of Ethynamine
g H2CNCH 88333022 methyleneaminomethylene   sketch of methyleneaminomethylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2
NC
NC
NC
NC
NC
G3
NC
NC
NC
NC
NC
G3B3 0.0 a
201.8 b
333.9 c
102.1 d
108.9 e
169.6 f
229.3 g
G4
NC
NC
NC
NC
NC
CBS-Q 0.0 a
202.1 b
335.8 c
108.0 e
174.3 f
224.5 g

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 0.0 a
249.0 b
412.8 c
99.3 d
231.0 e
245.4 f
361.3 g
0.0 a
323.1 b
451.5 c
83.8 d
145.2 e
175.7 f
292.8 g
0.0 a
323.1 b
451.5 c
83.8 d
145.2 e
175.7 f
292.8 g
0.0 a
293.4 b
429.9 c
83.6 d
137.3 e
167.5 f
281.0 g
0.0 a
231.9 b
396.4 c
86.6 d
143.4 e
213.5 f
281.6 g
0.0 a
230.9 b
389.2 c
87.3 d
135.2 e
200.5 f
280.2 g
0.0 a
230.3 b
383.4 c
80.1 d
130.0 e
190.5 f
271.8 g
0.0 a
239.2 b
400.1 c
84.6 d
141.7 e
204.7 f
280.8 g
0.0 a
236.3 b
389.2 c
85.2 d
132.1 e
191.7 f
278.8 g
0.0 a
228.6 b
383.8 c
83.2 d
130.2 e
195.7 f
273.3 g
0.0 a
230.2 b
379.3 c
82.9 d
125.5 e
186.9 f
270.5 g
0.0 a
238.5 b
389.1 c
84.5 d
132.9 e
188.5 f
277.6 g
0.0 a
233.0 b
390.7 c
86.6 d
132.2 e
199.3 f
274.9 g
0.0 a
231.5 b
382.4 c
83.7 d
126.2 e
187.7 f
271.9 g
0.0 a
-0.0 d
0.0 a
228.5 b
379.6 c
84.5 d
125.0 e
190.6 f
271.9 g
0.0 a
230.7 b
379.2 c
83.2 d
124.9 e
186.0 f
271.0 g
0.0 a
83.7 d
0.0 a
83.3 d
density functional LSDA
NC
NC
NC
NC
0.0 a
243.4 b
374.8 c
118.1 d
93.6 e
152.6 f
203.1 g

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
165.8 b
313.1 c
105.6 d
86.6 e
172.2 f
183.7 g
0.0 a
165.3 b
306.1 c
106.6 d
79.2 e
160.4 f
182.2 g
0.0 a
164.4 b
300.5 c
98.6 d
74.9 e
148.3 f
177.5 g
0.0 a
178.3 b
320.6 c
106.3 d
83.2 e
158.6 f
186.5 g
0.0 a
175.3 b
309.2 c
107.1 d
73.8 e
145.6 f
183.1 g
0.0 a
164.4 b
298.3 c
101.0 d
72.2 e
149.5 f
174.0 g
0.0 a
170.0 b
296.5 c
67.9 e
138.2 f
177.1 g

NC
NC
NC
0.0 a
168.1 b
304.9 c
104.8 d
75.4 e
154.7 f
175.9 g
0.0 a
171.3 b
300.6 c
104.5 d
69.2 e
140.7 f
177.9 g
  0.0 a
163.5 b
291.6 c
100.7 d
67.7 e
141.1 f
176.0 g
0.0 a
170.3 b
296.3 c
68.1 e
138.0 f
177.9 g
   
BLYP 0.0 a
185.6 b
345.7 c
119.7 d
160.0 e
249.6 f
259.2 g
0.0 a
258.9 b
388.9 c
111.1 d
111.9 e
183.7 f
215.9 g
0.0 a
258.9 b
388.9 c
111.1 d
111.9 e
183.7 f
215.9 g
0.0 a
229.9 b
369.3 c
106.5 d
104.8 e
174.8 f
202.4 g
0.0 a
192.6 b
344.1 c
101.9 d
103.4 e
198.6 f
197.7 g
0.0 a
191.8 b
337.1 c
102.7 d
96.4 e
187.1 f
196.4 g
0.0 a
191.4 b
331.5 c
95.1 d
91.3 e
173.9 f
191.2 g
0.0 a
204.1 b
349.9 c
102.2 d
99.9 e
183.8 f
199.9 g
0.0 a
201.0 b
339.5 c
102.9 d
91.4 e
171.9 f
197.1 g
0.0 a
192.7 b
331.3 c
97.0 d
89.9 e
176.2 f
188.7 g
0.0 a
196.9 b
328.6 c
85.4 e
163.9 f
191.7 g
0.0 a
201.7 b
338.8 c
91.1 e
169.1 f
196.3 g
0.0 a
194.9 b
335.6 c
99.9 d
92.5 e
179.5 f
189.5 g
0.0 a
199.0 b
333.6 c
101.2 d
87.2 e
167.1 f
192.9 g
  0.0 a
190.5 b
323.4 c
84.4 e
165.5 f
190.2 g
0.0 a
197.6 b
328.6 c
85.3 e
163.5 f
192.2 g
0.0 a
101.2 d
 
B1B95 0.0 a
187.1 b
352.5 c
119.3 d
175.8 e
245.0 f
294.2 g
0.0 a
262.3 b
395.2 c
102.4 d
118.7 e
173.3 f
241.0 g
0.0 a
262.3 b
395.2 c
102.4 d
118.7 e
173.3 f
241.0 g
0.0 a
231.8 b
372.8 c
98.3 d
112.2 e
165.3 f
228.6 g
0.0 a
182.0 b
336.9 c
96.0 d
110.3 e
194.6 f
222.5 g
0.0 a
182.0 b
336.9 c
85.9 d
110.3 e
194.6 f
222.5 g
0.0 a
180.7 b
324.6 c
89.5 d
98.4 e
172.2 f
215.3 g
0.0 a
191.4 b
342.2 c
94.2 d
108.3 e
184.3 f
223.2 g
0.0 a
188.5 b
331.3 c
94.9 d
99.0 e
171.5 f
220.4 g
0.0 a
180.5 b
323.0 c
96.7 e
173.3 f
213.5 g
0.0 a
183.6 b
320.1 c
93.1 e
164.3 f
214.2 g
0.0 a
190.3 b
331.8 c
99.3 e
168.7 f
219.8 g
0.0 a
183.8 b
329.6 c
95.4 d
99.8 e
178.9 f
215.4 g
0.0 a
185.2 b
323.9 c
93.0 d
94.2 e
166.2 f
215.1 g
  0.0 a
179.7 b
318.1 c
92.7 e
167.3 f
214.6 g
0.0 a
184.2 b
320.2 c
98.0 d
92.9 e
163.9 f
214.6 g
0.0 a
93.0 d
 
B3LYP 0.0 a
195.5 b
358.5 c
118.0 d
173.1 e
245.8 f
284.6 g
0.0 a
270.7 b
403.2 c
108.3 d
118.3 e
178.0 f
235.1 g
0.0 a
270.7 b
403.2 c
108.3 d
118.3 e
178.0 f
235.1 g
0.0 a
240.3 b
381.0 c
104.0 d
111.0 e
169.2 f
221.8 g
0.0 a
196.8 b
351.6 c
100.3 d
110.4 e
197.7 f
217.3 g
0.0 a
196.0 b
344.4 c
101.1 d
103.0 e
186.0 f
215.9 g
0.0 a
195.5 b
338.9 c
93.6 d
98.0 e
173.9 f
209.9 g
0.0 a
207.8 b
357.1 c
99.9 d
107.2 e
184.3 f
218.7 g
0.0 a
204.8 b
346.4 c
100.7 d
98.3 e
172.0 f
215.9 g
0.0 a
196.4 b
338.5 c
95.5 d
96.5 e
175.9 f
207.9 g
0.0 a
200.3 b
335.6 c
92.2 e
164.8 f
209.6 g
0.0 a
205.7 b
345.9 c
99.7 d
98.2 e
169.2 f
214.9 g
0.0 a
199.1 b
343.7 c
98.9 d
99.5 e
180.1 f
209.5 g
0.0 a
202.2 b
340.2 c
98.9 d
93.6 e
167.3 f
210.9 g
  0.0 a
194.8 b
331.6 c
95.5 d
91.3 e
166.9 f
208.8 g
0.0 a
201.0 b
335.8 c
98.1 d
92.0 e
164.3 f
210.2 g
0.0 a
98.9 d
 
B3LYPultrafine   0.0 a
270.7 b
403.2 c
118.2 e
178.0 f
235.1 g
    0.0 a
196.8 b
351.6 c
100.3 d
110.4 e
197.7 f
217.3 g
0.0 a
196.0 b
344.5 c
103.0 e
186.0 f
215.9 g
0.0 a
195.5 b
338.9 c
97.9 e
173.9 f
209.8 g
0.0 a
207.8 b
357.2 c
107.2 e
184.3 f
218.7 g
  0.0 a
196.4 b
338.5 c
96.5 e
175.9 f
207.9 g
0.0 a
200.3 b
335.6 c
92.2 e
164.8 f
209.6 g
0.0 a
205.7 b
346.0 c
98.2 e
169.2 f
214.8 g
0.0 a
199.1 b
343.7 c
99.5 e
180.1 f
209.4 g
0.0 a
202.2 b
340.2 c
93.6 e
167.3 f
210.9 g
  0.0 a
194.8 b
331.6 c
91.3 e
166.9 f
208.7 g
0.0 a
201.0 b
335.8 c
98.1 d
92.0 e
164.3 f
210.2 g
   
B3PW91 0.0 a
189.6 b
355.5 c
124.6 d
173.3 e
247.5 f
290.1 g
0.0 a
263.1 b
395.8 c
111.0 d
115.4 e
173.2 f
237.0 g
0.0 a
263.1 b
395.8 c
111.0 d
115.4 e
173.2 f
237.0 g
0.0 a
232.5 b
373.8 c
106.7 d
109.4 e
165.8 f
223.7 g
0.0 a
185.9 b
340.3 c
102.6 d
107.7 e
193.6 f
217.7 g
0.0 a
185.0 b
332.9 c
103.4 d
100.0 e
181.4 f
216.1 g
0.0 a
184.3 b
327.6 c
96.9 d
95.8 e
171.3 f
210.8 g
0.0 a
195.3 b
345.1 c
102.0 d
105.0 e
182.4 f
218.5 g
0.0 a
192.3 b
334.0 c
102.8 d
95.7 e
169.5 f
215.6 g
0.0 a
184.7 b
326.5 c
99.0 d
94.2 e
172.5 f
209.4 g
0.0 a
188.0 b
323.8 c
90.4 e
163.3 f
210.3 g
0.0 a
193.6 b
334.4 c
96.3 e
167.3 f
215.2 g
0.0 a
187.5 b
332.5 c
101.7 d
97.2 e
177.8 f
210.7 g
0.0 a
189.5 b
327.4 c
101.2 d
91.3 e
165.0 f
211.0 g
  0.0 a
183.4 b
321.0 c
90.3 e
166.5 f
210.2 g
0.0 a
188.5 b
323.7 c
100.7 d
90.2 e
162.8 f
210.7 g
0.0 a
101.2 d
 
mPW1PW91 0.0 a
190.7 b
357.0 c
124.1 d
176.5 e
246.9 f
296.5 g
0.0 a
264.3 b
397.1 c
109.9 d
116.9 e
172.3 f
241.5 g
0.0 a
264.3 b
397.1 c
109.9 d
116.9 e
172.3 f
241.5 g
0.0 a
233.8 b
375.0 c
106.2 d
111.0 e
165.1 f
228.6 g
0.0 a
185.5 b
340.5 c
102.2 d
109.4 e
193.9 f
222.5 g
0.0 a
184.7 b
333.0 c
103.1 d
101.5 e
181.4 f
220.9 g
0.0 a
184.0 b
327.7 c
96.4 d
97.2 e
171.1 f
215.2 g
0.0 a
194.6 b
345.3 c
101.5 d
106.9 e
183.1 f
223.1 g
0.0 a
191.7 b
334.1 c
102.2 d
97.4 e
170.0 f
220.2 g
0.0 a
184.1 b
326.6 c
98.8 d
95.8 e
172.9 f
214.3 g
0.0 a
187.3 b
323.7 c
91.9 e
163.7 f
214.6 g
0.0 a
193.4 b
334.7 c
97.9 e
167.6 f
219.8 g
0.0 a
187.0 b
332.7 c
101.4 d
98.8 e
178.2 f
215.4 g
0.0 a
188.8 b
327.4 c
100.7 d
92.8 e
165.3 f
215.4 g
  0.0 a
183.1 b
321.4 c
91.9 e
167.1 f
214.8 g
0.0 a
187.9 b
323.6 c
91.5 e
162.9 f
214.9 g
0.0 a
97.8 d
 
M06-2X 0.0 a
195.4 b
357.7 c
189.4 e
240.3 f
313.6 g
0.0 a
269.1 b
397.3 c
126.9 e
169.7 f
254.7 g
0.0 a
269.1 b
397.3 c
98.6 d
126.9 e
169.7 f
254.7 g
0.0 a
240.8 b
376.9 c
120.6 e
161.0 f
243.2 g
0.0 a
188.4 b
340.0 c
94.9 d
119.6 e
193.2 f
236.5 g
0.0 a
187.5 b
333.3 c
112.4 e
181.8 f
235.0 g
0.0 a
186.9 b
328.4 c
108.1 e
171.7 f
228.4 g
0.0 a
197.9 b
345.6 c
117.4 e
183.7 f
237.8 g
0.0 a
195.0 b
335.2 c
108.4 e
171.2 f
235.1 g
0.0 a
186.9 b
327.2 c
91.3 d
105.7 e
171.5 f
227.5 g
  0.0 a
196.4 b
334.7 c
108.9 e
168.1 f
234.3 g
0.0 a
189.9 b
333.1 c
108.7 e
178.0 f
229.0 g
0.0 a
191.9 b
328.3 c
93.1 d
102.7 e
165.7 f
229.9 g
  0.0 a
185.7 b
321.9 c
101.0 e
166.4 f
226.8 g
0.0 a
191.4 b
325.3 c
92.6 d
101.7 e
163.8 f
229.4 g
   
PBEPBE 0.0 a
175.8 b
340.6 c
129.7 d
159.0 e
249.9 f
265.5 g
0.0 a
247.9 b
379.4 c
115.7 d
108.2 e
177.7 f
217.3 g
0.0 a
247.9 b
379.4 c
115.7 d
108.2 e
177.6 f
217.3 g
0.0 a
219.2 b
360.3 c
112.2 d
102.2 e
170.1 f
204.8 g
0.0 a
176.7 b
328.5 c
106.6 d
99.3 e
192.8 f
197.9 g
0.0 a
175.8 b
321.0 c
107.4 d
91.8 e
180.7 f
196.3 g
0.0 a
175.3 b
315.9 c
100.4 d
87.5 e
169.2 f
191.6 g
0.0 a
186.4 b
333.4 c
106.0 d
96.2 e
180.4 f
199.0 g
0.0 a
183.4 b
322.4 c
106.7 d
87.1 e
167.6 f
196.0 g
0.0 a
175.6 b
314.3 c
102.7 d
86.0 e
171.3 f
189.8 g
0.0 a
179.0 b
310.9 c
81.4 e
159.8 f
190.9 g
0.0 a
184.8 b
322.5 c
87.1 e
164.7 f
195.6 g
0.0 a
178.4 b
319.9 c
105.3 d
88.4 e
175.3 f
190.3 g
0.0 a
180.8 b
315.2 c
105.0 d
82.7 e
162.2 f
191.8 g
  0.0 a
174.0 b
307.8 c
81.3 e
162.7 f
190.6 g
0.0 a
179.5 b
310.5 c
104.0 d
81.1 e
159.0 f
191.1 g
0.0 a
105.0 d
 
PBEPBEultrafine   0.0 a
247.8 b
379.4 c
108.1 e
177.6 f
217.3 g
    0.0 a
176.6 b
328.4 c
99.3 e
192.9 f
197.8 g
0.0 a
175.8 b
321.0 c
91.8 e
180.7 f
196.2 g
0.0 a
175.3 b
315.9 c
87.4 e
169.1 f
191.5 g
0.0 a
186.4 b
333.4 c
96.2 e
180.4 f
199.0 g
  0.0 a
175.5 b
314.3 c
86.0 e
171.3 f
189.7 g
0.0 a
179.0 b
310.9 c
81.4 e
159.8 f
190.9 g
0.0 a
184.8 b
322.5 c
87.1 e
164.8 f
195.6 g
0.0 a
178.3 b
319.9 c
88.4 e
175.3 f
190.3 g
0.0 a
180.8 b
315.2 c
82.7 e
162.1 f
191.7 g
  0.0 a
174.0 b
307.8 c
81.3 e
162.7 f
190.6 g
0.0 a
179.5 b
310.5 c
81.0 e
159.0 f
191.1 g
   
PBE1PBE 0.0 a
188.7 b
355.6 c
176.2 e
246.9 f
297.2 g
0.0 a
262.4 b
395.2 c
116.7 e
172.3 f
241.1 g
0.0 a
262.4 b
395.2 c
116.7 e
172.3 f
241.1 g
0.0 a
232.3 b
373.6 c
110.5 e
164.8 f
228.8 g
0.0 a
183.0 b
337.8 c
103.4 d
108.7 e
193.4 f
222.3 g
0.0 a
183.0 b
337.8 c
108.7 e
193.4 f
222.3 g
0.0 a
181.5 b
325.1 c
96.5 e
170.4 f
215.0 g
0.0 a
192.0 b
342.6 c
106.2 e
182.6 f
222.7 g
0.0 a
189.0 b
331.3 c
96.6 e
169.4 f
219.8 g
0.0 a
181.2 b
323.7 c
95.1 e
172.5 f
214.0 g
0.0 a
184.3 b
320.3 c
90.9 e
162.6 f
213.8 g
0.0 a
190.6 b
331.6 c
97.0 e
166.6 f
219.2 g
0.0 a
184.5 b
330.1 c
97.8 e
177.4 f
215.1 g
0.0 a
185.9 b
324.0 c
91.8 e
164.2 f
214.7 g
  0.0 a
180.3 b
318.4 c
90.9 e
166.1 f
214.3 g
0.0 a
184.8 b
320.1 c
90.4 e
161.7 f
214.1 g
   
HSEh1PBE 0.0 a
189.5 b
356.3 c
175.8 e
247.0 f
296.2 g
0.0 a
264.0 b
397.3 c
111.3 d
116.0 e
172.0 f
240.0 g
0.0 a
264.0 b
397.3 c
116.0 e
172.0 f
240.0 g
0.0 a
233.3 b
374.7 c
110.0 e
164.7 f
227.5 g
0.0 a
184.1 b
338.9 c
103.6 d
108.4 e
193.3 f
221.4 g
0.0 a
183.2 b
331.5 c
100.6 e
180.9 f
219.8 g
0.0 a
182.5 b
326.1 c
97.5 d
96.2 e
170.3 f
214.0 g
0.0 a
193.5 b
343.9 c
105.8 e
182.3 f
221.9 g
0.0 a
190.5 b
332.7 c
96.3 e
169.1 f
218.9 g
0.0 a
182.6 b
325.0 c
94.7 e
172.2 f
212.7 g
0.0 a
185.7 b
321.6 c
90.5 e
162.3 f
212.9 g
0.0 a
192.1 b
333.0 c
96.5 e
166.2 f
218.3 g
0.0 a
185.8 b
331.2 c
97.6 e
177.2 f
214.2 g
0.0 a
187.5 b
325.7 c
101.6 d
91.6 e
164.1 f
213.8 g
  0.0 a
181.5 b
319.4 c
90.5 e
165.7 f
213.3 g
0.0 a
186.4 b
321.7 c
90.2 e
161.6 f
213.2 g
   
TPSSh 0.0 a
185.1 b
353.6 c
175.6 e
260.3 f
283.5 g
0.0 a
254.6 b
387.5 c
118.0 e
185.3 f
231.6 g
0.0 a
254.6 b
387.5 c
118.0 e
185.3 f
231.6 g
0.0 a
225.1 b
368.1 c
112.1 e
177.7 f
217.3 g
0.0 a
179.5 b
336.7 c
97.9 d
110.7 e
203.8 f
211.7 g
0.0 a
178.7 b
329.7 c
103.5 e
192.4 f
210.3 g
0.0 a
177.9 b
324.4 c
92.7 d
99.1 e
181.8 f
204.9 g
0.0 a
188.2 b
340.9 c
107.9 e
192.7 f
212.6 g
0.0 a
185.3 b
330.5 c
99.4 e
180.8 f
210.2 g
0.0 a
178.7 b
324.4 c
95.3 d
98.8 e
184.4 f
204.8 g
0.0 a
181.5 b
321.2 c
94.4 e
174.5 f
205.3 g
0.0 a
187.1 b
330.9 c
99.2 e
177.7 f
209.9 g
0.0 a
180.9 b
329.5 c
101.3 e
189.5 f
205.5 g
0.0 a
183.1 b
324.9 c
96.9 d
95.2 e
176.0 f
205.8 g
  0.0 a
177.0 b
318.4 c
94.6 e
178.2 f
205.3 g
0.0 a
182.2 b
321.2 c
93.9 e
173.6 f
205.5 g
   
wB97X-D 0.0 a
194.5 b
360.5 c
185.0 e
249.6 f
305.7 g
0.0 a
269.2 b
402.1 c
122.9 e
172.1 f
252.6 g
0.0 a
269.2 b
402.1 c
106.7 d
122.9 e
172.1 f
252.6 g
0.0 a
237.8 b
378.7 c
117.5 e
166.3 f
239.2 g
0.0 a
190.9 b
345.7 c
98.1 d
115.4 e
196.2 f
233.3 g
0.0 a
190.0 b
338.7 c
107.9 e
184.4 f
231.8 g
0.0 a
189.6 b
333.6 c
92.2 d
103.7 e
174.2 f
226.4 g
0.0 a
200.3 b
350.9 c
113.1 e
185.1 f
233.7 g
0.0 a
197.5 b
340.2 c
98.1 d
104.0 e
172.6 f
231.1 g
0.0 a
189.4 b
332.2 c
101.8 e
175.2 f
224.0 g
0.0 a
193.1 b
330.5 c
98.7 e
167.1 f
225.5 g
0.0 a
198.9 b
341.0 c
98.0 d
105.0 e
171.1 f
231.1 g
0.0 a
192.4 b
338.6 c
91.0 d
105.2 e
181.0 f
226.0 g
0.0 a
194.5 b
334.1 c
96.8 d
100.0 e
169.2 f
226.4 g
  0.0 a
188.6 b
327.5 c
97.9 e
169.9 f
225.1 g
0.0 a
193.7 b
330.8 c
96.4 d
98.9 e
167.2 f
226.2 g
   
B97D3 0.0 a
187.1 b
351.2 c
163.4 e
254.7 f
269.1 g
0.0 a
258.5 b
388.6 c
108.1 d
110.3 e
180.5 f
219.2 g
0.0 a
258.5 b
388.6 c
110.3 e
180.5 f
219.2 g
0.0 a
228.7 b
369.1 c
104.4 e
173.0 f
205.6 g
0.0 a
186.0 b
338.7 c
100.2 d
102.0 e
196.1 f
200.3 g
0.0 a
185.1 b
331.3 c
94.7 e
184.2 f
198.8 g
0.0 a
184.6 b
326.1 c
94.4 d
90.2 e
172.9 f
193.9 g
0.0 a
195.3 b
343.4 c
99.1 e
184.3 f
201.1 g
0.0 a
192.4 b
332.7 c
100.2 d
90.4 e
172.0 f
198.5 g
0.0 a
185.6 b
325.6 c
89.3 e
175.1 f
192.6 g
0.0 a
188.8 b
322.5 c
98.0 d
84.9 e
164.6 f
193.7 g
0.0 a
194.4 b
333.4 c
100.1 d
90.2 e
168.9 f
198.2 g
0.0 a
187.7 b
330.8 c
91.9 e
179.8 f
193.3 g
0.0 a
190.6 b
327.0 c
98.7 d
86.2 e
167.0 f
194.4 g
  0.0 a
183.9 b
319.4 c
85.1 e
167.7 f
193.6 g
0.0 a
189.6 b
322.8 c
98.1 d
84.8 e
164.3 f
194.1 g
   
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
283.0 b
468.8 c
167.5 d
287.9 e
299.9 f
428.6 g
0.0 a
310.2 b
453.6 c
130.3 d
176.2 e
215.5 f
310.3 g
0.0 a
310.2 b
453.6 c
130.3 d
176.2 e
215.5 f
310.3 g
0.0 a
280.0 b
432.7 c
134.3 d
171.0 e
208.7 f
305.4 g
0.0 a
211.1 b
373.8 c
119.6 d
152.7 e
217.6 f
279.0 g
0.0 a
209.5 b
368.2 c
119.1 d
146.5 e
208.9 f
277.1 g
0.0 a
205.4 b
360.0 c
110.7 d
138.8 e
196.7 f
266.8 g
0.0 a
215.7 b
377.0 c
116.9 d
148.5 e
206.4 f
274.9 g
0.0 a
211.6 b
364.7 c
116.2 d
139.1 e
194.4 f
271.8 g
0.0 a
207.2 b
354.8 c
114.9 d
133.8 e
190.6 f
263.5 g
0.0 a
203.9 b
345.2 c
125.6 e
179.0 f
255.6 g
0.0 a
211.7 b
364.2 c
116.7 d
138.8 e
193.7 f
271.2 g
0.0 a
213.7 b
370.4 c
116.8 d
141.9 e
203.9 f
269.6 g
0.0 a
206.5 b
350.4 c
114.0 d
127.5 e
181.8 f
259.7 g
  0.0 a
207.9 b
352.9 c
112.5 d
130.3 e
189.2 f
262.9 g
0.0 a
204.6 b
344.2 c
113.5 d
124.5 e
178.2 f
257.8 g
0.0 a
114.0 d
 
MP2=FULL 0.0 a
283.0 b
468.8 c
167.6 d
287.9 e
300.0 f
428.6 g
0.0 a
310.0 b
453.4 c
130.0 d
176.0 e
215.1 f
309.8 g
0.0 a
310.0 b
453.4 c
130.0 d
176.0 e
215.1 f
309.8 g
0.0 a
279.9 b
432.6 c
134.0 d
170.9 e
208.5 f
305.0 g
0.0 a
211.8 b
374.4 c
120.0 d
152.3 e
216.8 f
278.3 g
0.0 a
210.3 b
369.0 c
119.5 d
146.2 e
208.1 f
276.5 g
0.0 a
205.9 b
360.6 c
110.5 d
138.5 e
196.0 f
265.8 g
0.0 a
215.8 b
377.2 c
117.6 d
148.0 e
205.6 f
274.7 g
0.0 a
211.7 b
364.7 c
116.8 d
138.6 e
193.6 f
271.6 g
0.0 a
211.0 b
360.1 c
116.8 d
135.2 e
193.3 f
265.0 g
0.0 a
204.6 b
345.8 c
124.8 e
177.5 f
254.9 g
0.0 a
211.7 b
364.1 c
138.5 e
192.8 f
270.6 g
0.0 a
213.9 b
370.7 c
116.9 d
141.7 e
203.6 f
269.1 g
0.0 a
206.8 b
351.2 c
117.4 d
125.9 e
179.9 f
258.9 g
  0.0 a
208.1 b
353.2 c
130.1 e
189.1 f
262.4 g
0.0 a
203.9 b
345.2 c
112.7 d
122.7 e
177.6 f
254.6 g
   
MP3         0.0 a
201.6 b
355.9 c
134.9 e
205.2 f
265.8 g
  0.0 a
180.7 b
327.5 c
105.7 e
169.5 f
237.2 g
      0.0 a
199.5 b
336.4 c
112.7 e
172.9 f
246.9 g
0.0 a
204.3 b
349.4 c
123.9 e
184.3 f
259.7 g
0.0 a
204.6 b
354.8 c
125.2 e
194.4 f
256.0 g
0.0 a
201.8 b
340.5 c
113.2 e
173.8 f
250.2 g
         
MP3=FULL   0.0 a
288.6 b
418.1 c
148.8 e
190.0 f
283.9 g
0.0 a
288.6 b
418.1 c
148.8 e
190.0 f
283.9 g
0.0 a
256.4 b
392.4 c
138.1 e
179.0 f
273.0 g
0.0 a
202.4 b
356.8 c
105.9 d
134.7 e
204.6 f
265.4 g
0.0 a
200.8 b
352.1 c
129.4 e
197.4 f
263.6 g
0.0 a
198.4 b
345.3 c
96.3 d
122.6 e
186.0 f
253.5 g
0.0 a
208.3 b
361.1 c
131.5 e
195.0 f
262.3 g
0.0 a
204.1 b
350.2 c
123.3 e
184.7 f
259.5 g
0.0 a
205.5 b
349.2 c
120.6 e
185.2 f
255.3 g
0.0 a
200.3 b
337.2 c
112.1 e
171.6 f
246.8 g
0.0 a
204.4 b
349.3 c
123.7 e
183.5 f
259.4 g
0.0 a
204.8 b
355.1 c
125.0 e
194.1 f
255.6 g
0.0 a
202.3 b
341.7 c
112.0 e
172.0 f
250.1 g
  0.0 a
201.6 b
341.7 c
114.6 e
181.5 f
250.0 g
0.0 a
337.2 c
109.5 e
171.1 f
246.4 g
   
MP4   0.0 a
295.0 b
428.9 c
108.5 d
154.4 e
208.0 f
283.6 g
    0.0 a
209.5 b
369.1 c
107.5 d
142.9 e
218.7 f
263.9 g
      0.0 a
210.0 b
361.9 c
132.6 e
198.0 f
258.5 g
  0.0 a
203.4 b
344.4 c
120.6 e
183.6 f
244.8 g
0.0 a
209.7 b
360.3 c
132.0 e
196.8 f
258.2 g
0.0 a
211.8 b
367.1 c
134.1 e
207.1 f
255.1 g
0.0 a
206.2 b
349.2 c
121.8 e
185.4 f
248.8 g
 
NC
NC
NC
NC
NC
0.0 a
204.1 b
342.9 c
118.9 e
181.9 f
247.2 g
   
MP4=FULL   0.0 a
294.9 b
428.8 c
154.3 e
207.7 f
283.1 g
    0.0 a
210.3 b
370.0 c
142.6 e
218.0 f
263.4 g
      0.0 a
210.3 b
362.1 c
132.2 e
197.3 f
258.5 g
  0.0 a
204.3 b
345.4 c
119.9 e
182.2 f
244.6 g
  0.0 a
212.1 b
367.5 c
133.9 e
206.8 f
254.6 g
0.0 a
206.7 b
350.4 c
120.3 e
183.5 f
248.5 g
  0.0 a
205.8 b
349.9 c
123.0 e
192.9 f
248.5 g
0.0 a
203.5 b
344.4 c
117.3 e
181.6 f
244.0 g
   
B2PLYP 0.0 a
227.9 b
398.6 c
213.9 e
264.5 f
329.4 g
0.0 a
287.8 b
423.4 c
139.2 e
191.0 f
259.4 g
0.0 a
287.8 b
423.4 c
139.2 e
191.0 f
259.4 g
0.0 a
257.7 b
402.2 c
132.8 e
181.4 f
248.8 g
0.0 a
205.3 b
363.6 c
107.1 d
127.6 e
206.3 f
239.4 g
0.0 a
204.2 b
356.9 c
120.6 e
195.3 f
237.8 g
0.0 a
202.1 b
350.1 c
114.4 e
183.2 f
230.1 g
0.0 a
213.5 b
367.8 c
124.1 e
194.3 f
238.5 g
0.0 a
210.1 b
356.4 c
114.9 e
181.8 f
235.5 g
0.0 a
203.6 b
348.6 c
102.4 d
112.4 e
183.5 f
228.4 g
0.0 a
204.5 b
342.8 c
106.3 e
172.0 f
226.2 g
0.0 a
210.7 b
355.8 c
114.6 e
179.2 f
234.7 g
0.0 a
207.6 b
357.3 c
116.8 e
190.6 f
231.1 g
0.0 a
206.7 b
347.6 c
104.0 d
107.9 e
174.7 f
228.4 g
  0.0 a
202.3 b
342.8 c
107.2 e
176.7 f
228.0 g
0.0 a
205.2 b
342.6 c
103.2 d
105.7 e
171.4 f
227.2 g
   
B2PLYP=FULL 0.0 a
227.9 b
398.6 c
213.9 e
264.5 f
329.4 g
0.0 a
287.7 b
423.3 c
139.2 e
190.9 f
259.3 g
0.0 a
287.7 b
423.3 c
139.2 e
190.9 f
259.3 g
0.0 a
257.7 b
402.1 c
132.7 e
181.4 f
248.6 g
0.0 a
205.5 b
363.8 c
127.5 e
206.1 f
239.2 g
0.0 a
204.5 b
357.1 c
120.5 e
195.2 f
237.6 g
0.0 a
202.3 b
350.3 c
114.4 e
183.1 f
229.9 g
0.0 a
213.5 b
367.9 c
124.0 e
194.1 f
238.5 g
0.0 a
210.2 b
356.5 c
114.7 e
181.6 f
235.5 g
0.0 a
204.8 b
350.2 c
112.8 e
184.3 f
229.0 g
0.0 a
204.7 b
343.0 c
106.1 e
171.6 f
226.1 g
0.0 a
210.7 b
355.8 c
114.6 e
179.0 f
234.5 g
0.0 a
207.6 b
357.4 c
116.7 e
190.5 f
231.0 g
0.0 a
206.8 b
347.9 c
107.5 e
174.1 f
228.3 g
  0.0 a
202.4 b
342.9 c
107.1 e
176.6 f
227.9 g
0.0 a
205.1 b
343.0 c
105.3 e
171.3 f
226.5 g
   
B2PLYP=FULLultrafine 0.0 a
227.9 b
398.6 c
213.9 e
264.5 f
329.4 g
0.0 a
287.7 b
423.3 c
139.2 e
190.9 f
259.3 g
0.0 a
287.7 b
423.3 c
139.2 e
190.9 f
259.3 g
0.0 a
257.7 b
402.2 c
132.7 e
181.4 f
248.6 g
  0.0 a
204.5 b
357.2 c
120.5 e
195.2 f
237.6 g
0.0 a
202.3 b
350.3 c
114.4 e
183.1 f
229.9 g
0.0 a
213.5 b
368.0 c
124.0 e
194.1 f
238.5 g
0.0 a
210.2 b
356.5 c
114.7 e
181.6 f
235.5 g
0.0 a
204.8 b
350.2 c
112.8 e
184.3 f
229.0 g
0.0 a
204.7 b
343.0 c
106.0 e
171.6 f
226.1 g
0.0 a
210.7 b
355.8 c
114.5 e
179.0 f
234.5 g
      0.0 a
202.4 b
342.9 c
107.1 e
176.6 f
227.9 g
     
Configuration interaction CID   0.0 a
301.3 b
433.6 c
110.6 d
154.2 e
193.2 f
294.7 g
0.0 a
301.3 b
433.6 c
110.6 d
154.2 e
193.2 f
294.7 g
0.0 a
270.0 b
409.7 c
110.6 d
145.6 e
181.5 f
284.7 g
0.0 a
210.5 b
369.9 c
100.9 d
141.0 e
210.1 f
274.4 g
    0.0 a
217.3 b
375.0 c
97.8 d
138.5 e
201.1 f
271.8 g
    0.0 a
207.7 b
351.0 c
120.3 e
179.6 f
258.6 g
  0.0 a
213.1 b
368.5 c
131.4 e
199.7 f
265.0 g
0.0 a
210.0 b
355.0 c
120.6 e
180.4 f
261.4 g
         
CISD   0.0 a
301.0 b
432.7 c
107.9 d
152.0 e
193.0 f
287.8 g
0.0 a
301.0 b
432.7 c
107.9 d
152.0 e
193.0 f
287.8 g
0.0 a
270.4 b
410.0 c
108.3 d
143.8 e
182.3 f
277.8 g
0.0 a
211.3 b
371.0 c
100.7 d
140.4 e
210.7 f
271.3 g
    0.0 a
218.0 b
376.2 c
97.8 d
138.2 e
202.1 f
269.3 g
    0.0 a
208.1 b
351.7 c
120.1 e
180.4 f
256.9 g
  0.0 a
213.7 b
369.4 c
131.0 e
200.4 f
262.5 g
0.0 a
210.4 b
355.8 c
120.5 e
181.2 f
259.6 g
         
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
295.9 b
423.6 c
112.0 d
152.5 e
197.9 f
276.2 g
0.0 a
295.9 b
423.6 c
112.0 d
152.5 e
197.9 f
276.2 g
0.0 a
266.3 b
402.7 c
113.3 d
144.4 e
188.2 f
266.5 g
0.0 a
209.0 b
364.6 c
104.4 d
139.5 e
211.3 f
259.2 g
0.0 a
207.4 b
360.0 c
104.1 d
134.6 e
203.8 f
258.1 g
0.0 a
204.7 b
353.4 c
95.7 d
128.4 e
192.8 f
249.7 g
0.0 a
214.7 b
369.6 c
100.6 d
137.3 e
202.9 f
256.7 g
0.0 a
210.9 b
359.3 c
100.0 d
129.7 e
192.6 f
254.7 g
0.0 a
206.8 b
351.2 c
99.7 d
124.1 e
188.9 f
247.9 g
0.0 a
205.0 b
344.5 c
119.0 e
180.2 f
243.5 g
0.0 a
211.4 b
358.4 c
130.1 e
191.0 f
255.5 g
0.0 a
211.5 b
363.6 c
100.7 d
131.1 e
201.6 f
250.6 g
0.0 a
207.6 b
349.0 c
99.7 d
119.7 e
181.4 f
246.8 g
  0.0 a
206.7 b
349.0 c
121.6 e
189.0 f
246.1 g
0.0 a
206.0 b
343.7 c
99.3 d
117.5 e
178.7 f
245.7 g
   
QCISD(T)         0.0 a
204.4 b
360.0 c
105.8 d
137.5 e
212.9 f
250.7 g
    0.0 a
209.4 b
364.2 c
135.1 e
203.6 f
248.3 g
    0.0 a
199.7 b
337.6 c
115.6 e
178.8 f
234.0 g
0.0 a
205.6 b
351.7 c
126.7 e
190.9 f
246.4 g
0.0 a
207.2 b
358.4 c
128.8 e
201.6 f
242.8 g
0.0 a
202.3 b
342.0 c
116.6 e
180.3 f
237.6 g
  0.0 a
202.1 b
342.7 c
118.6 e
188.1 f
237.4 g
0.0 a
200.6 b
336.3 c
114.0 e
177.1 f
236.2 g
   
QCISD(T)=FULL         0.0 a
205.2 b
360.8 c
137.3 e
212.3 f
250.3 g
  0.0 a
200.5 b
348.7 c
125.4 e
192.4 f
240.3 g
      0.0 a
200.6 b
338.5 c
114.9 e
177.4 f
233.8 g
  0.0 a
207.4 b
358.8 c
128.6 e
201.3 f
242.3 g
0.0 a
202.8 b
343.3 c
178.6 f
237.6 g
  0.0 a
202.3 b
343.1 c
118.4 e
188.0 f
237.1 g
0.0 a
200.0 b
338.0 c
112.5 e
176.9 f
   
Coupled Cluster CCD   0.0 a
296.5 b
426.1 c
118.2 d
157.5 e
199.1 f
295.0 g
0.0 a
296.5 b
426.1 c
118.2 d
157.5 e
199.1 f
295.0 g
0.0 a
265.8 b
402.8 c
118.8 d
148.6 e
188.1 f
286.0 g
0.0 a
207.5 b
362.6 c
105.9 d
141.9 e
210.2 f
272.2 g
0.0 a
205.8 b
358.3 c
105.1 d
136.9 e
203.1 f
270.5 g
0.0 a
203.4 b
351.8 c
96.7 d
130.4 e
192.3 f
261.2 g
0.0 a
213.4 b
367.5 c
101.7 d
139.2 e
201.4 f
268.5 g
0.0 a
209.5 b
357.5 c
100.6 d
131.5 e
191.5 f
266.1 g
0.0 a
205.9 b
349.8 c
100.3 d
125.9 e
187.7 f
258.9 g
0.0 a
204.2 b
343.3 c
120.5 e
179.0 f
253.8 g
0.0 a
210.1 b
356.9 c
131.7 e
190.2 f
266.7 g
0.0 a
210.1 b
362.0 c
101.7 d
133.1 e
200.5 f
262.3 g
0.0 a
206.7 b
347.5 c
99.8 d
121.0 e
180.0 f
257.0 g
  0.0 a
206.4 b
348.5 c
123.2 e
188.1 f
257.1 g

NC
NC
NC
NC
   
CCSD         0.0 a
208.0 b
363.4 c
105.3 d
140.0 e
210.6 f
261.5 g
0.0 a
206.5 b
358.9 c
135.0 e
203.1 f
260.3 g
0.0 a
204.0 b
352.4 c
128.9 e
192.2 f
251.7 g
0.0 a
213.9 b
368.5 c
137.8 e
202.3 f
258.8 g
0.0 a
210.1 b
358.2 c
130.1 e
192.0 f
256.7 g
0.0 a
206.1 b
350.3 c
100.3 d
124.5 e
188.2 f
249.8 g
0.0 a
204.4 b
343.7 c
119.3 e
179.6 f
245.3 g
0.0 a
210.6 b
357.4 c
130.5 e
190.5 f
257.5 g
0.0 a
210.6 b
362.6 c
131.5 e
201.0 f
252.6 g
0.0 a
207.0 b
348.1 c
100.0 d
120.0 e
180.7 f
248.6 g
  0.0 a
206.2 b
348.4 c
121.9 e
188.5 f
248.0 g
0.0 a
342.9 c
99.6 d
117.8 e
   
CCSD=FULL         0.0 a
208.8 b
364.2 c
105.8 d
139.7 e
209.9 f
261.2 g
        0.0 a
210.5 b
356.4 c
102.6 d
126.5 e
191.5 f
252.5 g
0.0 a
344.6 c
118.6 e
178.2 f
245.3 g
0.0 a
210.8 b
357.4 c
130.3 e
189.7 f
257.3 g
0.0 a
210.8 b
363.0 c
131.3 e
200.7 f
252.3 g
0.0 a
207.4 b
349.2 c
103.9 d
118.6 e
178.9 f
248.6 g
  0.0 a
206.4 b
348.8 c
121.8 e
188.4 f
247.7 g

NC
NC
NC
NC
NC
   
CCSD(T)         0.0 a
203.9 b
359.5 c
106.0 d
137.7 e
212.6 f
251.7 g
0.0 a
202.5 b
354.5 c
132.4 e
204.4 f
250.6 g
0.0 a
199.5 b
347.7 c
159.7 d
125.8 e
193.0 f
242.1 g
0.0 a
209.1 b
363.8 c
135.3 e
203.3 f
249.3 g
0.0 a
205.3 b
352.7 c
102.0 d
127.1 e
192.0 f
247.1 g
0.0 a
201.7 b
344.8 c
121.7 e
188.1 f
240.1 g
0.0 a
199.5 b
337.3 c
115.8 e
178.5 f
235.0 g
0.0 a
205.3 b
351.4 c
126.9 e
190.7 f
247.4 g
0.0 a
206.8 b
358.0 c
129.0 e
201.4 f
243.8 g
0.0 a
202.0 b
116.7 e
180.1 f
238.6 g
  0.0 a
201.9 b
342.5 c
118.7 e
187.9 f
238.3 g
0.0 a
200.3 b
336.0 c
114.2 e
176.8 f
237.0 g
   
CCSD(T)=FULL         0.0 a
204.8 b
360.4 c
137.5 e
211.9 f
251.4 g
          0.0 a
200.3 b
338.2 c
115.1 e
177.1 f
0.0 a
205.3 b
351.4 c
126.7 e
189.8 f
247.1 g
0.0 a
207.2 b
358.6 c
129.0 e
201.3 f
243.5 g
0.0 a
202.5 b
342.9 c
115.4 e
178.3 f
238.6 g
  0.0 a
202.1 b
342.9 c
118.6 e
187.8 f
238.0 g
0.0 a
199.8 b
337.7 c
112.6 e
176.7 f
234.6 g
   
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 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 0.0 a
280.7 b
422.6 c
65.5 d
149.5 e
190.6 f
266.5 g
0.0 a
224.0 b
392.1 c
73.8 d
151.0 e
236.7 f
268.9 g
0.0 a
280.6 b
413.8 c
68.3 d
140.5 e
161.3 f
270.7 g
0.0 a
232.4 b
390.7 c
79.2 d
144.8 e
207.5 f
276.7 g
0.0 a
291.8 b
421.0 c
72.5 d
135.5 e
155.9 f
269.4 g
0.0 a
291.7 b
420.8 c
72.5 d
135.5 e
155.3 f
269.7 g
    0.0 a
231.7 b
381.5 c
83.5 d
125.6 e
186.7 f
271.7 g
density functional LSDA                 0.0 a
170.8 b
299.1 c
68.5 e
139.7 f
177.6 g
BLYP                 0.0 a
198.3 b
331.8 c
86.2 e
165.9 f
192.3 g
B1B95 0.0 a
80.3 d
0.0 a
87.9 d
            0.0 a
184.9 b
322.6 c
93.4 e
165.0 f
214.7 g
B3LYP 0.0 a
227.4 b
365.8 c
79.2 d
117.5 e
182.0 f
207.9 g
0.0 a
188.8 b
342.5 c
81.9 d
114.5 e
211.3 f
206.5 g
0.0 a
228.2 b
362.7 c
81.2 d
110.5 e
160.6 f
209.9 g
0.0 a
196.7 b
343.6 c
87.4 d
109.2 e
189.5 f
211.7 g
0.0 a
238.1 b
369.0 c
89.4 d
106.0 e
155.3 f
204.8 g
0.0 a
237.5 b
368.9 c
89.5 d
105.9 e
155.4 f
204.8 g
    0.0 a
201.7 b
338.6 c
98.1 d
92.7 e
166.2 f
210.4 g
B3LYPultrafine                 0.0 a
201.7 b
338.6 c
92.7 e
166.2 f
210.4 g
B3PW91                 0.0 a
189.1 b
326.1 c
90.7 e
164.1 f
210.6 g
mPW1PW91                 0.0 a
188.5 b
326.1 c
92.1 e
164.4 f
215.0 g
M06-2X                 0.0 a
191.2 b
326.6 c
102.5 e
164.7 f
228.9 g
PBEPBE                 0.0 a
180.3 b
313.7 c
104.3 d
81.9 e
161.2 f
191.3 g
PBEPBEultrafine                 0.0 a
180.3 b
313.7 c
81.9 e
161.2 f
191.3 g
PBE1PBE                 0.0 a
185.5 b
322.7 c
91.1 e
163.4 f
214.3 g
HSEh1PBE                 0.0 a
187.1 b
324.2 c
90.7 e
162.9 f
213.4 g
TPSSh                 0.0 a
182.8 b
323.4 c
94.5 e
174.9 f
205.6 g
wB97X-D 0.0 a
225.7 b
366.6 c
125.2 e
182.5 f
223.6 g
0.0 a
183.2 b
339.2 c
120.8 e
214.2 f
220.8 g
0.0 a
227.5 b
363.0 c
117.3 e
158.9 f
226.9 g
0.0 a
191.9 b
340.3 c
114.5 e
189.9 f
227.3 g
0.0 a
235.4 b
368.7 c
115.2 e
156.2 f
225.6 g
0.0 a
234.9 b
368.6 c
115.2 e
156.2 f
225.6 g
    0.0 a
194.4 b
333.1 c
99.0 e
167.9 f
226.1 g
B97D3                 0.0 a
190.4 b
325.6 c
85.3 e
165.6 f
194.1 g
Moller Plesset perturbation MP2 0.0 a
266.5 b
418.9 c
111.6 d
179.0 e
223.2 f
293.4 g
0.0 a
203.6 b
368.3 c
103.5 d
159.4 e
235.3 f
268.9 g
0.0 a
262.3 b
412.2 c
115.0 d
170.3 e
202.0 f
293.6 g
0.0 a
205.5 b
362.5 c
108.2 d
150.9 e
211.9 f
270.9 g
0.0 a
280.7 b
421.2 c
121.1 d
167.4 e
194.0 f
290.5 g
0.0 a
280.3 b
421.0 c
121.2 d
167.7 e
194.4 f
291.0 g
    0.0 a
205.9 b
348.8 c
114.2 d
126.3 e
181.0 f
259.4 g
MP2=FULL                 0.0 a
206.0 b
349.5 c
126.9 e
181.6 f
259.9 g
MP3                 0.0 a
201.5 b
339.4 c
112.5 e
173.4 f
250.2 g
MP3=FULL                
NC
NC
NC
NC
NC
MP4                 0.0 a
205.4 b
347.7 c
120.7 e
184.7 f
248.7 g
MP4=FULL                 0.0 a
205.7 b
348.6 c
121.5 e
185.5 f
249.4 g
B2PLYP                 0.0 a
206.2 b
346.0 c
106.9 e
173.5 f
227.9 g
B2PLYP=FULL                 0.0 a
206.2 b
346.3 c
107.1 e
173.7 f
228.2 g
B2PLYP=FULLultrafine                 0.0 a
206.2 b
346.3 c
107.1 e
173.8 f
228.1 g
Configuration interaction CID                 0.0 a
209.8 b
120.0 e
180.0 f
261.6 g
CISD                 0.0 a
210.2 b
354.8 c
119.9 e
180.8 f
259.8 g
Quadratic configuration interaction QCISD                 0.0 a
207.3 b
347.9 c
119.0 e
180.9 f
246.9 g
QCISD(T)                 0.0 a
201.8 b
340.8 c
115.7 e
179.8 f
237.7 g
QCISD(T)=FULL                 0.0 a
202.2 b
341.8 c
116.6 e
180.7 f
238.7 g
Coupled Cluster CCD                 0.0 a
206.4 b
346.4 c
120.3 e
179.6 f
257.1 g
CCSD                 0.0 a
206.7 b
347.0 c
119.3 e
180.2 f
248.7 g
CCSD=FULL                 0.0 a
207.0 b
348.1 c
120.1 e
181.0 f
249.9 g
CCSD(T)                 0.0 a
201.6 b
340.6 c
116.0 e
179.6 f
238.8 g
CCSD(T)=FULL                 0.0 a
201.9 b
341.5 c
116.7 e
239.7 g
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.