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  Dataset name: JSCH-2005 – benchmark noncovalent complexes
system name
optimization level
CCSD(T) /CBS noCP
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MP2 /CBS noCP
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2-aminoA...T
MP2/cc-pVTZ noCP
2-aminoA...T pl
MP2/cc-pVTZ noCP
2-thioU....2-thioU
MP2/cc-pVTZ noCP
6-thioG...C WC
MP2/cc-pVTZ noCP
6-thioG...G
MP2/cc-pVTZ noCP
8-oxoG...C WC
MP2/cc-pVTZ noCP
8-oxoG...G
MP2/cc-pVTZ noCP
A...4-thioU WC
MP2/cc-pVTZ noCP
A...A
Crystal, PDB ID 1ENN
A...A S
artificial geometries, ba..
A...A1
MP2/cc-pVTZ noCP
A...A2
MP2/cc-pVTZ noCP
A...A3
MP2/cc-pVTZ noCP
A...C
MP2/cc-pVTZ noCP
A...C S
Crystal, PDB ID 5DNB, Dic..
A...difluorotoluene WC
MP2/cc-pVTZ noCP
A...G
Crystal, PDB ID 5DNB, Dic..
A...G S
NMR, hairpin, PDB ID 1PQT
A...T S1
MP2/TZVPP noCP
A...T S2
Crystal, PDB ID 1ENN
A...T WC
MP2/TZVPP noCP
AA0/3.24A//As
artificial geometries, ba..
AA0/3.24A//Tis
artificial geometries, ba..
AA0/3.24T//Ais
artificial geometries, ba..
AA0/3.24T//Ts
artificial geometries, ba..
AA20/3.05AAs2005
artificial geometries, ba..
AA20/3.05ATis2005
artificial geometries, ba..
AA20/3.05TAis2005
artificial geometries, ba..
AA20/3.05TTs2005
artificial geometries, ba..
ACst
artificial geometries, ba..
AG08/3.19A//Cis
artificial geometries, ba..
AG08/3.19A//Gs
artificial geometries, ba..
AG08/3.19T//Cs
artificial geometries, ba..
AG08/3.19T//Gis
artificial geometries, ba..
AT10/3.26A//Ais
artificial geometries, ba..
AT10/3.26A//Ts
artificial geometries, ba..
AT10/3.26T//Tis
artificial geometries, ba..
AUst
artificial geometries, ba..
C...A
NMR, hairpin, PDB ID 1PQT
C...C
Crystal, PDB ID 5DNB, Dic..
C...C 11
NMR, hairpin, PDB ID 1PQT
C...C H+
MP2/cc-pVTZ noCP
C...G S
NMR, hairpin, PDB ID 1PQT
C...G WC
NMR, hairpin, PDB ID 1PQT
CC 1
artificial geometries, mo..
CC 10
artificial geometries, mo..
CC 11
artificial geometries, mo..
CC 12
artificial geometries, mo..
CC 13
artificial geometries, mo..
CC 14
artificial geometries, mo..
CC 2
artificial geometries, mo..
CC 3
artificial geometries, mo..
CC 4
artificial geometries, mo..
CC 5
artificial geometries, mo..
CC 6
artificial geometries, mo..
CC 7
artificial geometries, mo..
CC 8
artificial geometries, mo..
CC 9
artificial geometries, mo..
CCst
artificial geometries, ba..
CG0/3.19C//Cis
artificial geometries, ba..
CG0/3.19G//Cs
artificial geometries, ba..
CG0/3.19G//Gis
artificial geometries, ba..
CUst
artificial geometries, ba..
E47-K6(1IU5)
crystal structure of the ..
E49-K6(1BQ9)
crystal structure of the ..
E49-K6(1BRF)
crystal structure of the ..
E50-K30(1BRF)
crystal structure of the ..
E50-K52(1BRF)
crystal structure of the ..
E54-K2(1SMM)
crystal structure of the ..
F30-F49
X-ray structure, PDB ID 1..
F30-K46
X-ray structure, PDB ID 1..
F30-L33
X-ray structure, PDB ID 1..
F30-Y13
X-ray structure, PDB ID 1..
F30-Y4
X-ray structure, PDB ID 1..
F49-C39
X-ray structure, PDB ID 1..
F49-C6
X-ray structure, PDB ID 1..
F49-K46
X-ray structure, PDB ID 1..
F49-PB(V5_C6)
X-ray structure, PDB ID 1..
F49-PB(Y4-V5)
X-ray structure, PDB ID 1..
F49-V5
X-ray structure, PDB ID 1..
F49-W37
X-ray structure, PDB ID 1..
F49-Y4
X-ray structure, PDB ID 1..
G...2-thioU wobble
MP2/cc-pVTZ noCP
G...4-thioU wobble
MP2/cc-pVTZ noCP
G...6-thioG
MP2/cc-pVTZ noCP
G...A HB
NMR, hairpin, PDB ID 1PQT
G...A1
MP2/cc-pVTZ noCP
G...A1 pl
MP2/cc-pVTZ noCP
G...A2
MP2/cc-pVTZ noCP
G...A2 pl
MP2/cc-pVTZ noCP
G...A3
MP2/cc-pVTZ noCP
G...A4
MP2/cc-pVTZ noCP
G...C S
MP2/TZVPP noCP
G...C S1
Crystal, PDB ID 5DNB, Dic..
G...C S2
NMR, hairpin, PDB ID 1PQT
G...C S3
NMR, hairpin, PDB ID 1PQT
G...C WC(1)
MP2/TZVPP noCP
G...C WC(2)
NMR, hairpin, PDB ID 1PQT
G...G 10
NMR, hairpin, PDB ID 1PQT
G...G 9
NMR, hairpin, PDB ID 1PQT
G...G H-bond
MP2/cc-pVTZ noCP
G...G interstrand
Crystal, PDB ID 5DNB, Dic..
G...U wobble
MP2/cc-pVTZ noCP
GA10/3.15A//Cis
artificial geometries, ba..
GA10/3.15A//Gs
artificial geometries, ba..
GA10/3.15T//Cs
artificial geometries, ba..
GA10/3.15T//Gis
artificial geometries, ba..
GAst
artificial geometries, ba..
GC0/3.25C//Cis
artificial geometries, ba..
GC0/3.25G//Cs
artificial geometries, ba..
GC0/3.25G//Gis
artificial geometries, ba..
GCst
artificial geometries, ba..
GG0/3.36CCs036
artificial geometries, ba..
GG0/3.36CGis036
artificial geometries, ba..
GG0/3.36GCis036
artificial geometries, ba..
GG0/3.36GGs036
artificial geometries, ba..
GGst
artificial geometries, ba..
GT10/3.15A//Cs
artificial geometries, ba..
GT10/3.15A//Gis
artificial geometries, ba..
GT10/3.15T//Cis
artificial geometries, ba..
GT10/3.15T//Gs
artificial geometries, ba..
GUst
artificial geometries, ba..
I...C WC
MP2/cc-pVTZ noCP
mA...mT H
MP2/TZVPP noCP
mA...mT S
MP2/TZVPP noCP
mA...mT WC(AC)
Crystal, PDB ID 5DNB, Dic..
mA...mT WC(AT)
Crystal, PDB ID 1ENN
mG...mC S
MP2/TZVPP noCP
mG...mC WC
MP2/TZVPP noCP
mG...mC WC*
Crystal, PDB ID 5DNB, Dic..
T...C
Crystal, PDB ID 5DNB, Dic..
T...G S
Crystal, PDB ID 5DNB, Dic..
T...T
Crystal, PDB ID 1ENN
TA08/3.16A//Ais
artificial geometries, ba..
TA08/3.16A//Ts
artificial geometries, ba..
TA08/3.16T//Tis
artificial geometries, ba..
TG03.19A//Cs
artificial geometries, ba..
TG03.19A//Gis
artificial geometries, ba..
TG03.19T//Cis
artificial geometries, ba..
TG03.19T//Gs
artificial geometries, ba..
U...U “calcutta”
MP2/cc-pVTZ noCP
U...U pl
MP2/cc-pVTZ noCP
UUst
artificial geometries, ba..