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CCSD(T)-F12 TZ: Update ref database with H298 values from composite LoT
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-126
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396 files changed

+22866
-126
lines changed

‎input/reference_sets/main/(E)-Diazene.yml‎

Lines changed: 34 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -39,6 +39,40 @@ calculated_data:
3939
- N
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- N
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- H
42+
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))
43+
: class: CalculatedDataEntry
44+
thermo_data:
45+
H298:
46+
class: ScalarQuantity
47+
units: kcal/mol
48+
value: 48.39031338389712
49+
class: ThermoData
50+
xyz_dict:
51+
coords:
52+
class: np_array
53+
object:
54+
- - 1.1738825592
55+
- -0.6578307716
56+
- -0.0
57+
- - 0.5855130041
58+
- 0.1884101303
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- -0.0
60+
- - -0.5855130041
61+
- -0.1884101303
62+
- 0.0
63+
- - -1.1738825592
64+
- 0.6578307716
65+
- 0.0
66+
isotopes:
67+
- 1
68+
- 14
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- 14
70+
- 1
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symbols:
72+
- H
73+
- N
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- N
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- H
4276
LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'):
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class: CalculatedDataEntry
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thermo_data:

‎input/reference_sets/main/(Methylamino)methyl.yml‎

Lines changed: 60 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,66 @@ calculated_data:
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H298:
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class: ScalarQuantity
1919
units: kcal/mol
20-
value: 37.72804672890738
20+
value: 37.728046728907366
21+
class: ThermoData
22+
xyz_dict:
23+
coords:
24+
class: np_array
25+
object:
26+
- - 1.1837739491
27+
- -0.186223522
28+
- -0.0319101442
29+
- - -0.0922517023
30+
- 0.470529253
31+
- 0.1293851778
32+
- - -1.2493233082
33+
- -0.2509406125
34+
- -0.0829739861
35+
- - 1.3738059588
36+
- -0.5046948605
37+
- -1.0650264747
38+
- - 1.2162258612
39+
- -1.0723662559
40+
- 0.605378186
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- - 1.9852525896
42+
- 0.4825890311
43+
- 0.2825756375
44+
- - -0.1163638629
45+
- 1.415867753
46+
- -0.2154689769
47+
- - -2.1811504707
48+
- 0.2962156127
49+
- -0.0501210585
50+
- - -1.2387120055
51+
- -1.2883312448
52+
- 0.2262712239
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isotopes:
54+
- 12
55+
- 14
56+
- 12
57+
- 1
58+
- 1
59+
- 1
60+
- 1
61+
- 1
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- 1
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symbols:
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- C
65+
- N
66+
- C
67+
- H
68+
- H
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- H
70+
- H
71+
- H
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))
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: class: CalculatedDataEntry
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thermo_data:
76+
H298:
77+
class: ScalarQuantity
78+
units: kcal/mol
79+
value: 37.01430367667038
2180
class: ThermoData
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xyz_dict:
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coords:

‎input/reference_sets/main/(Methylthio)cyclopentane.yml‎

Lines changed: 109 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -129,6 +129,115 @@ calculated_data:
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- H
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- H
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))
133+
: class: CalculatedDataEntry
134+
thermo_data:
135+
H298:
136+
class: ScalarQuantity
137+
units: kcal/mol
138+
value: -15.316053778413469
139+
class: ThermoData
140+
xyz_dict:
141+
coords:
142+
class: np_array
143+
object:
144+
- - 2.599132907
145+
- -0.495807905
146+
- 0.0007649065
147+
- - 1.2624816146
148+
- 0.623080091
149+
- 0.4344292905
150+
- - 0.0066048322
151+
- 0.1409187129
152+
- -0.7854000638
153+
- - -1.2010232443
154+
- 1.0712048923
155+
- -0.6405228582
156+
- - -2.0227279216
157+
- 0.4808053972
158+
- 0.5179373886
159+
- - -1.6304144294
160+
- -1.013256947
161+
- 0.5959711112
162+
- - -0.6061055569
163+
- -1.2368558105
164+
- -0.5273916326
165+
- - 2.8883573855
166+
- -0.371893949
167+
- -1.0437599452
168+
- - 2.3390951983
169+
- -1.5375955197
170+
- 0.1880046193
171+
- - 3.4485528652
172+
- -0.2344192226
173+
- 0.6308192778
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- - 0.4653440738
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- 0.2151466289
176+
- -1.7736906625
177+
- - -1.7732736284
178+
- 1.031004283
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- -1.5712590266
180+
- - -0.9176677249
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- 2.1123317407
182+
- -0.4799125543
183+
- - -3.0921711386
184+
- 0.6193987358
185+
- 0.3548711126
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- - -1.7776900541
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- 0.9861123283
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- 1.4530568258
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- - -2.4917618426
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- -1.6729115474
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- 0.4848787523
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- - -1.1830391946
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- -1.2346881807
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- 1.5653563474
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- - -1.1102442166
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- -1.5616472393
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- -1.4433269917
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- - 0.1319929218
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- -2.0021695533
200+
- -0.2840595131
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isotopes:
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- 12
203+
- 32
204+
- 12
205+
- 12
206+
- 12
207+
- 12
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- 12
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- 1
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- 1
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- 1
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- 1
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- 1
214+
- 1
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- 1
216+
- 1
217+
- 1
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- 1
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- 1
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- 1
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symbols:
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- C
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- S
224+
- C
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- C
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- C
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- C
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- C
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
132241
LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'):
133242
class: CalculatedDataEntry
134243
thermo_data:

‎input/reference_sets/main/(Methylthio)ethane.yml‎

Lines changed: 75 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -87,6 +87,80 @@ calculated_data:
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- H
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- H
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))
91+
: class: CalculatedDataEntry
92+
thermo_data:
93+
H298:
94+
class: ScalarQuantity
95+
units: kcal/mol
96+
value: -14.68739359808327
97+
class: ThermoData
98+
xyz_dict:
99+
coords:
100+
class: np_array
101+
object:
102+
- - 1.8189267122
103+
- -0.5581185867
104+
- 0.2543427431
105+
- - 0.94121
106+
- 0.4399168432
107+
- -0.4837838862
108+
- - -0.7052714139
109+
- 0.6742525021
110+
- 0.2186813577
111+
- - -1.4562899208
112+
- -0.9196565792
113+
- -0.138179089
114+
- - 1.9401204595
115+
- -0.270746346
116+
- 1.2996216342
117+
- - 2.8081697262
118+
- -0.6088349441
119+
- -0.2068145994
120+
- - 1.3923660778
121+
- -1.5621859802
122+
- 0.228315515
123+
- - 0.8354903587
124+
- 0.1674705642
125+
- -1.5369770339
126+
- - 1.3918827856
127+
- 1.4339686957
128+
- -0.4589828925
129+
- - -1.4366899725
130+
- -1.1306491197
131+
- -1.2083600713
132+
- - -0.9748838
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- -1.7318333649
134+
- 0.4059490085
135+
- - -2.4951937612
136+
- -0.8580796027
137+
- 0.1840681094
138+
isotopes:
139+
- 12
140+
- 12
141+
- 32
142+
- 12
143+
- 1
144+
- 1
145+
- 1
146+
- 1
147+
- 1
148+
- 1
149+
- 1
150+
- 1
151+
symbols:
152+
- C
153+
- C
154+
- S
155+
- C
156+
- H
157+
- H
158+
- H
159+
- H
160+
- H
161+
- H
162+
- H
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- H
90164
LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'):
91165
class: CalculatedDataEntry
92166
thermo_data:
@@ -241,7 +315,7 @@ calculated_data:
241315
H298:
242316
class: ScalarQuantity
243317
units: kcal/mol
244-
value: -13.157136501031367
318+
value: -13.157136501031365
245319
class: ThermoData
246320
xyz_dict:
247321
coords:

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