Benchmark Energy & Geometry Database
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Unit:
kcal/mol
a.u.
kJ/mol
eV
Attention: Columns are sorted alphabetically
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Dataset name:
Water Clusters - updated
system name
optimization level
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CCSD(T)/CBS /CBS noCP
CCSD(T)/CBS /CBS noCP
Hide
MP2 /aug-cc-pVDZ noCP
MP2 /aug-cc-pVDZ noCP
Hide
MP2 /aug-cc-pVQZ noCP
MP2 /aug-cc-pVQZ noCP
Hide
MP2 /aug-cc-pVTZ noCP
MP2 /aug-cc-pVTZ noCP
Hide
MP2/CBS /CBS noCP
MP2/CBS /CBS noCP
water-10-PP1
MP2/aug-cc-pVDZ noCP
-92.89
-99.21
-95.75
-97.89
-93.06
water-10-PP2
MP2/aug-cc-pVDZ noCP
-92.89
-99.08
-95.65
-97.76
-93.01
water-2-Cs
MP2/aug-cc-pVDZ noCP
-5.03
-5.26
-5.1
-5.19
-5
water-3-UUD
MP2/aug-cc-pVDZ noCP
-15.7
-16.2
-15.96
-16.14
-15.72
water-3-UUU
MP2/aug-cc-pVDZ noCP
-15.09
-15.63
-15.38
-15.55
-15.17
water-4-Ci
MP2/aug-cc-pVDZ noCP
-26.58
-27.84
-27.32
-27.71
-26.8
water-4-Py
MP2/aug-cc-pVDZ noCP
-23.88
-24.94
-24.28
-24.66
-23.81
water-4-S4
MP2/aug-cc-pVDZ noCP
-27.43
-28.66
-28.15
-28.54
-27.64
water-5-CA-A
MP2/aug-cc-pVDZ noCP
-34.54
-36.15
-35.18
-35.75
-34.46
water-5-CA-B
MP2/aug-cc-pVDZ noCP
-33.82
-35.45
-34.42
-35.04
-33.65
water-5-CA-C
MP2/aug-cc-pVDZ noCP
-34.69
-36.33
-35.34
-35.94
-34.59
water-5-CYC
MP2/aug-cc-pVDZ noCP
-36.01
-37.68
-37.05
-37.56
-36.38
water-5-FR-A
MP2/aug-cc-pVDZ noCP
-33.13
-34.87
-33.85
-34.44
-33.11
water-5-FR-B
MP2/aug-cc-pVDZ noCP
-34.88
-36.47
-35.63
-36.17
-34.95
water-5-FR-C
MP2/aug-cc-pVDZ noCP
-32.44
-34.07
-33.15
-33.73
-32.42
water-6-BAG
MP2/aug-cc-pVDZ noCP
-44.59
-47.2
-45.86
-46.67
-44.85
water-6-BK-1
MP2/aug-cc-pVDZ noCP
-45.51
-47.92
-46.75
-47.52
-45.77
water-6-BK-2
MP2/aug-cc-pVDZ noCP
-45.14
-47.67
-46.43
-47.23
-45.4
water-6-CA
MP2/aug-cc-pVDZ noCP
-45.93
-48.42
-47.06
-47.91
-45.98
water-6-CB-1
MP2/aug-cc-pVDZ noCP
-43.57
-45.61
-44.84
-45.44
-44.06
water-6-CB-2
MP2/aug-cc-pVDZ noCP
-43.51
-45.49
-44.76
-45.35
-43.99
water-6-CC
MP2/aug-cc-pVDZ noCP
-44.6
-46.59
-45.84
-46.41
-45.09
water-6-PR
MP2/aug-cc-pVDZ noCP
-46.14
-48.67
-47.11
-48
-46.02
water-7-BI1
MP2/aug-cc-pVDZ noCP
-53.4
-56.32
-54.89
-55.83
-53.68
water-7-BI2
MP2/aug-cc-pVDZ noCP
-53.33
-56.27
-54.83
-55.78
-53.63
water-7-CA1
MP2/aug-cc-pVDZ noCP
-55.69
-58.97
-57.2
-58.28
-55.86
water-7-CA2
MP2/aug-cc-pVDZ noCP
-54.88
-58.13
-56.38
-57.46
-55.04
water-7-CH1
MP2/aug-cc-pVDZ noCP
-54.38
-57.26
-55.91
-56.82
-54.76
water-7-CH2
MP2/aug-cc-pVDZ noCP
-53.87
-56.82
-55.42
-56.35
-54.23
water-7-CH3
MP2/aug-cc-pVDZ noCP
-53.08
-55.76
-54.51
-55.37
-53.39
water-7-HM1
MP2/aug-cc-pVDZ noCP
-52.35
-54.8
-53.64
-54.39
-52.7
water-7-PR1
MP2/aug-cc-pVDZ noCP
-57.37
-60.77
-58.82
-59.97
-57.41
water-7-PR2
MP2/aug-cc-pVDZ noCP
-57.1
-60.44
-58.5
-59.65
-57.09
water-7-PR3
MP2/aug-cc-pVDZ noCP
-56.89
-60.24
-58.34
-59.47
-56.95
water-8-D2d
MP2/aug-cc-pVDZ noCP
-72.55
-77.33
-74.58
-76.18
-72.6
water-8-S4
MP2/aug-cc-pVDZ noCP
-72.56
-77.36
-74.6
-76.19
-72.64
water-9-D2dDD
MP2/aug-cc-pVDZ noCP
-81.7
-87.1
-84.12
-85.9
-81.92
water-9-S4DA
MP2/aug-cc-pVDZ noCP
-81.46
-86.88
-83.88
-85.65
-81.68