trip50 / data /methods.json
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initial release: TRIP50 v1.0.0 dataset, scripts, examples
e579e7e verified
{
"energy_columns": [
{
"slug": "energy_dlpno_ccsd_t",
"display_name": "DLPNO-CCSD(T)",
"is_reference": true,
"units": "hartree"
},
{
"slug": "energy_b2gp_plyp_d4",
"display_name": "B2GP-PLYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_b2plyp_d4",
"display_name": "B2PLYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_b3lyp_d4",
"display_name": "B3LYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_b3pw91_d4",
"display_name": "B3PW91-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_b97_d3_op",
"display_name": "B97-D3(op)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_b97m_v",
"display_name": "B97M-V",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_blyp_d4",
"display_name": "BLYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_cam_b3lyp_d4",
"display_name": "CAM-B3LYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_hf_d4",
"display_name": "HF-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_kappapr2scan50_d4",
"display_name": "\u03baPr2SCAN50-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_lc_omegapbe08_d3_bj",
"display_name": "LC-\u03c9PBE08-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_lrc_omegapbe_d3_bj",
"display_name": "LRC-\u03c9PBE-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_lrc_omegapbeh_d3",
"display_name": "LRC-\u03c9PBEh-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_m05_2x_d3",
"display_name": "M05-2X-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_m06_d4",
"display_name": "M06-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_m06_2x_d3",
"display_name": "M06-2X-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_m06_hf_d3",
"display_name": "M06-HF-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_m06_l_d4",
"display_name": "M06-L-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_mn15_d3",
"display_name": "MN15-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_mpw2plyp_d4",
"display_name": "mPW2PLYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_o3lyp_d4",
"display_name": "O3LYP-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_olyp_d3_bj",
"display_name": "OLYP-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pbe_d4",
"display_name": "PBE-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pbe0_d3_op",
"display_name": "PBE0-D3(op)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pbe0_dh_d3_bj",
"display_name": "PBE0-DH-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pbe_qidh_d3_bj",
"display_name": "PBE-QIDH-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pr2scan50_d4",
"display_name": "Pr2SCAN50-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pr2scan69_d4",
"display_name": "Pr2SCAN69-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pb6b95_d3_bj",
"display_name": "PB6B95-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pw91_d4",
"display_name": "PW91-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_pwpb95_d4",
"display_name": "PWPB95-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_r2scan_d4",
"display_name": "r2SCAN-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_r2scan0_d4",
"display_name": "r2SCAN0-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_r2scan50_d4",
"display_name": "r2SCAN50-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_r2scanh_d4",
"display_name": "r2SCANh-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_rev_dsd_pbep86_d4",
"display_name": "rev-DSD-PBEP86-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_tpss_d4",
"display_name": "TPSS-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_tpssh_d4",
"display_name": "TPSSh-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegab97m_2_v",
"display_name": "\u03c9B97M(2)-V",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegab97m_v",
"display_name": "\u03c9B97M-V",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegab97x_d4",
"display_name": "\u03c9B97X-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegab97x_2_d3_bj",
"display_name": "\u03c9B97X-2-D3(BJ)",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegab97x_v",
"display_name": "\u03c9B97X-V",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegam06_d3",
"display_name": "\u03c9M06-D3",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_omegar2scan_d4",
"display_name": "\u03c9r2SCAN-D4",
"is_reference": false,
"units": "hartree"
},
{
"slug": "energy_x3lyp_d4",
"display_name": "X3LYP-D4",
"is_reference": false,
"units": "hartree"
}
]
}