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Geometry Comparison

Si2H2 (disilyne)


distance is atom 1 (Si) to atom 2 (Si)

Experimental bond length is 2.215  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 dnf
PM6 1.813
composite G2 dnf
G3 dnf
G3B3 2.121
G4 2.114
CBS-Q dnf

Calculated bond length in Å
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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF dnf dnf 2.073 dnf 2.082 2.083 2.083 2.082 2.082 2.081 2.079 2.089 2.097 2.085 2.081 2.099 2.085 2.081 2.099 2.085
density functional BLYP 2.043 2.187 2.128 2.206 2.147 2.148 2.149 2.143 2.143 2.138 2.136 2.147 2.157 2.141   2.158 2.141   2.158 2.141
B1B95 2.005 2.092 2.092 2.164 2.104 2.104 2.104 2.102 2.101 2.101 2.099 2.108 2.117 2.104   2.118 2.104   2.118 2.104
B3LYP 2.019 dnf 2.105 2.182 2.121 2.122 2.122 2.118 2.118 2.114 2.112 2.122 2.132 2.117 2.112 2.133 2.117 2.112 2.133 2.117
B3LYPultrafine   dnf     2.121 2.122 2.122 2.118   2.114 2.112 2.122 2.132 2.117   2.133 2.117   2.133 2.117
B3PW91 2.013 2.161 2.100 2.173 2.113 2.113 2.113 2.110 2.110 2.107 2.105 2.115 2.125 2.111   2.125 2.110   2.125 2.110
mPW1PW91 2.007 2.157 2.096 2.168 2.107 2.107 2.108 2.105 2.105 2.102 2.101 2.111 2.120 2.106   2.120 2.106   2.120 2.106
M06-2X 1.998 2.148 2.089 2.166 2.107 2.107 2.107 2.103 2.103 2.104 2.102 2.110 2.120 2.106   2.121 2.106   2.121 2.106
PBEPBE 2.031 2.177 2.119 2.191 2.133 2.134 2.134 2.131 2.130 2.127 2.125 2.135 2.145 2.130   2.145 2.130   2.145 2.130
PBEPBEultrafine   2.177     2.133 2.134 2.134 2.131   2.127 2.125 2.135 2.145 2.130   2.145 2.130   2.145 2.130
PBE1PBE 2.006 2.096 2.096 2.169 2.108 2.108 2.108 2.106 2.105 2.103 2.102 2.111 2.120 2.107   2.121 2.107   2.121 2.107
HSEh1PBE 2.007 2.159 2.097 2.171 2.109 2.110 2.110 2.107 2.106 2.104 2.102 2.112 2.122 2.108   2.122 2.108   2.122 2.108
TPSSh 2.018 2.169 2.106 2.178 2.115 2.116 2.116 2.114 2.113 2.111 2.109 2.120 2.129 2.114 2.109 2.130 2.114 2.109 2.130 2.114
wB97X-D 1.998 dnf 2.085 dnf 2.095 2.096 2.096 2.093 2.092 2.091 2.089 2.099 2.108 2.094 2.089 2.109 2.094 2.089 2.109 2.094
B97D3 2.038 2.182 2.122 2.197 2.134 2.134 2.135 2.131 2.131 2.127 2.125 2.136 2.146 2.130 2.125 2.146 2.130 2.125 2.146 2.130
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.033 2.209 2.107 2.224 2.124 2.125 2.125 2.118 2.119 2.125 2.122 2.134 2.150 2.128 2.119 2.156 2.129 2.119 2.156 2.129
MP2=FULL 2.033 2.209 2.103 2.223 2.120 2.121 2.121 2.117 2.118 2.109 2.116 2.134 2.146 2.113 2.106 2.151 2.107 2.105 2.151 2.107
B2PLYP 2.024 2.184 2.106 2.199 2.123 2.124 2.124 2.119 2.119 2.119 2.116 2.127 2.140 2.122   2.142 2.123   2.142 2.123
B2PLYP=FULL 2.024 2.184 2.105 2.199 2.122 2.122 2.122 2.119 2.119 2.114 2.115 2.127 2.138 2.118   2.141 2.116   2.140 2.116
B2PLYP=FULLultrafine 2.024 2.184 2.105 2.199 2.122 2.122 2.122 2.119 2.119 2.114 2.115 2.127 2.138 2.118   2.141 2.116   2.140 2.116
Configuration interaction CID   dnf 2.091 dnf 2.106     2.101     2.098   2.130 2.103         2.133 2.104
CISD   dnf 2.094 dnf 2.109     2.104     2.100   2.132 2.105         2.135 2.106
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   dnf 2.107 dnf 2.125 2.126 2.126 2.119 2.119 2.121 2.117 2.134 2.150 2.121   2.154 2.122   2.154 2.122
QCISD(T)         2.136     2.130     2.131 2.147 2.165 2.135   2.170 dnf   2.170 2.137
QCISD(T)=FULL         2.132   2.133       2.124   2.160 2.121 2.112 2.164 2.114 dnf 2.164 2.114
Coupled Cluster CCD   dnf 2.102 dnf 2.118 2.119 2.120 2.113 2.114 2.115 2.111 2.128 2.145 2.116   2.149 2.117   2.149 2.117
CCSD         2.122 2.123 2.123 2.117 2.117 2.119 2.115 2.132 2.148 2.119 2.109 2.152 2.120 2.109 2.152 2.120
CCSD=FULL         2.118         2.102 2.109 2.131 2.144 2.106 2.096 2.147 2.098 dnf 2.147 2.098
CCSD(T)         2.134 2.135 2.136 2.129 2.129 2.133 2.129 2.146 2.163 2.134 2.123 2.168 2.135 2.124 2.169 2.136
CCSD(T)=FULL         2.130           2.124 2.146 2.159 2.121 2.111 2.163 2.113 dnf 2.163 2.113
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 daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
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 dnf 2.108 dnf 2.094 dnf dnf     2.079
density functional BLYP                 2.135
B1B95                 2.099
B3LYP 2.204 2.147 2.202 2.140 dnf 2.176     2.111
B3LYPultrafine                 2.111
B3PW91                 2.105
mPW1PW91                 2.100
M06-2X                 2.102
PBEPBE                 2.125
PBEPBEultrafine                 2.125
PBE1PBE                 2.101
HSEh1PBE                 2.102
TPSSh                 2.109
wB97X-D dnf 2.133 dnf 2.121 dnf dnf     2.089
B97D3                 2.124
Moller Plesset perturbation MP2 2.243 2.157 2.237 2.144 2.180 2.215     2.121
MP2=FULL                 2.115
B2PLYP                 2.116
B2PLYP=FULL                 2.114
B2PLYP=FULLultrafine                 2.114
Configuration interaction CID                 2.097
CISD                 2.099
Quadratic configuration interaction QCISD                 2.115
QCISD(T)                 2.130
QCISD(T)=FULL                 2.124
Coupled Cluster CCD                 2.110
CCSD                 2.113
CCSD=FULL                 2.108
CCSD(T)                 2.128
CCSD(T)=FULL                 2.123
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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