mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-16 16:10:29 +02:00
1691 lines
62 KiB
Plaintext
1691 lines
62 KiB
Plaintext
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'nucl_elec_ref_bitmask_energy' : -723.903708043026,
|
|
'bi_elec_ref_bitmask_energy' : 127.166763028935,
|
|
},
|
|
'SiH4.ezfio' : {
|
|
'HF energy' : -291.243061889531,
|
|
'ref_bitmask_energy' : -312.494617530708,
|
|
'mono_elec_ref_bitmask_energy' : -445.340471350805,
|
|
'kinetic_ref_bitmask_energy' : 291.146163587384,
|
|
'nucl_elec_ref_bitmask_energy' : -736.486634938189,
|
|
'bi_elec_ref_bitmask_energy' : 132.845853820097,
|
|
},
|
|
'SiH4+.ezfio' : {
|
|
'HF energy' : -290.841974497317,
|
|
'ref_bitmask_energy' : -311.876008976536,
|
|
'mono_elec_ref_bitmask_energy' : -439.447673306213,
|
|
'kinetic_ref_bitmask_energy' : 290.820280219578,
|
|
'nucl_elec_ref_bitmask_energy' : -730.267953525791,
|
|
'bi_elec_ref_bitmask_energy' : 127.571664329678,
|
|
},
|
|
'SiH-.ezfio' : {
|
|
'HF energy' : -289.440091543200,
|
|
'ref_bitmask_energy' : -294.146877747775,
|
|
'mono_elec_ref_bitmask_energy' : -414.828523052928,
|
|
'kinetic_ref_bitmask_energy' : 289.465506160975,
|
|
'nucl_elec_ref_bitmask_energy' : -704.294029213903,
|
|
'bi_elec_ref_bitmask_energy' : 120.681645305153,
|
|
},
|
|
'SiH.ezfio' : {
|
|
'HF energy' : -289.425251559700,
|
|
'ref_bitmask_energy' : -294.238454188338,
|
|
'mono_elec_ref_bitmask_energy' : -410.719938005820,
|
|
'kinetic_ref_bitmask_energy' : 289.339371569682,
|
|
'nucl_elec_ref_bitmask_energy' : -700.059309575503,
|
|
'bi_elec_ref_bitmask_energy' : 116.481483817482,
|
|
},
|
|
'SiS.ezfio' : {
|
|
'HF energy' : -686.481116888497,
|
|
'ref_bitmask_energy' : -747.215709180345,
|
|
'mono_elec_ref_bitmask_energy' : -1071.73598194381,
|
|
'kinetic_ref_bitmask_energy' : 686.294410821523,
|
|
'nucl_elec_ref_bitmask_energy' : -1758.03039276533,
|
|
'bi_elec_ref_bitmask_energy' : 324.520272763461,
|
|
},
|
|
}
|