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Running
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Zero
File size: 7,107 Bytes
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{
"H2": {
"name": "Hydrogen molecule",
"enabled": 1,
"formula": "H₂",
"smiles": "[HH]",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 2,
"electron_count": 2,
"default_scale": 1.0,
"GPU_time": 60,
"iterations": 25,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["H", [0.0, 0.0, 0.0]],
["H", [0.74, 0.0, 0.0]]
],
"description": "Diatomic hydrogen molecule, the simplest neutral molecule. Scale factor affects the overall size of the molecule."
},
"H2O": {
"name": "Water",
"enabled": 1,
"formula": "H₂O",
"smiles": "O",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 7,
"electron_count": 10,
"default_scale": 1.0,
"GPU_time": 60,
"iterations": 25,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["O", [0.1173, 0.0, 0.0]],
["H", [-0.4691, 0.7570, 0.0]],
["H", [-0.4691, -0.7570, 0.0]]
],
"description": "Triatomic water molecule with bent geometry. Scale factor affects the overall size of the molecule."
},
"BeH2": {
"name": "Beryllium Hydride",
"enabled": 1,
"formula": "BeH₂",
"smiles": "[BeH2]",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 7,
"electron_count": 4,
"default_scale": 1.0,
"GPU_time": 90,
"iterations": 25,
"scale_range": {
"min": 0.5,
"max": 2.0,
"step": 0.05
},
"geometry_template": [
["Be", [0.0, 0.0, 0.0]],
["H", [1.33, 0.0, 0.0]],
["H", [-1.33, 0.0, 0.0]]
],
"description": "Linear beryllium hydride molecule with two hydrogen atoms symmetrically bonded. Scale factor affects the bond length."
},
"NH": {
"name": "Nitrogen Monohydride",
"enabled": 1,
"formula": "NH",
"smiles": "[NH]",
"basis": "sto-3g",
"multiplicity": 2,
"charge": 0,
"spatial_orbitals": 6,
"electron_count": 8,
"default_scale": 1.0,
"GPU_time": 90,
"iterations": 25,
"scale_range": {
"min": 0.5,
"max": 2.5,
"step": 0.05
},
"geometry_template": [
["N", [0.0, 0.0, 0.0]],
["H", [1.03, 0.0, 0.0]]
],
"description": "Diatomic nitrogen monohydride molecule, important in radical chemistry. Scale factor affects bond length."
},
"HF": {
"name": "Hydrogen Fluoride",
"enabled": 1,
"formula": "HF",
"smiles": "[FH]",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 5,
"electron_count": 10,
"default_scale": 1.0,
"GPU_time": 90,
"iterations": 25,
"scale_range": {
"min": 0.5,
"max": 2.0,
"step": 0.05
},
"geometry_template": [
["H", [0.0, 0.0, 0.0]],
["F", [0.92, 0.0, 0.0]]
],
"description": "Diatomic hydrogen fluoride molecule, a simple polar molecule with strong dipole interactions. Scale factor affects bond length."
},
"LiH": {
"name": "Lithium Hydride",
"enabled": 1,
"formula": "LiH",
"smiles": "[LiH]",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 4,
"electron_count": 4,
"default_scale": 1.0,
"GPU_time": 90,
"iterations": 25,
"scale_range": {
"min": 0.5,
"max": 2.5,
"step": 0.05
},
"geometry_template": [
["Li", [0.0, 0.0, 0.0]],
["H", [1.6, 0.0, 0.0]]
],
"description": "Diatomic lithium hydride molecule with ionic bonding properties. Scale factor affects bond length."
}
,"CH4": {
"name": "Methane",
"enabled": 0,
"formula": "CH₄",
"smiles": "C",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 9,
"electron_count": 10,
"default_scale": 1.0,
"GPU_time": 120,
"iterations": 15,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["C", [0.0, 0.0, 0.0]],
["H", [1.09, 0.0, 0.0]],
["H", [-0.363, 1.03, 0.0]],
["H", [-0.363, -0.515, 0.891]],
["H", [-0.363, -0.515, -0.891]]
],
"description": "Tetrahedral methane molecule with single bonds. Scale factor affects the overall size of the molecule."
},
"CO": {
"name": "Carbon monoxide",
"enabled": 0,
"formula": "CO",
"smiles": "[C-]#[O+]",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 10,
"electron_count": 14,
"default_scale": 1.0,
"GPU_time": 180,
"iterations": 15,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["C", [0.0, 0.0, 0.0]],
["O", [1.13, 0.0, 0.0]]
],
"description": "Diatomic carbon monoxide molecule with a triple bond. Scale factor affects the overall size of the molecule."
},
"N2": {
"name": "Nitrogen molecule",
"enabled": 0,
"formula": "N₂",
"smiles": "N#N",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 10,
"electron_count": 14,
"default_scale": 1.0,
"GPU_time": 120,
"iterations": 20,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["N", [0.0, 0.0, 0.0]],
["N", [1.1, 0.0, 0.0]]
],
"description": "Diatomic nitrogen molecule with a triple bond. Scale factor affects the overall size of the molecule."
},
"NH3": {
"name": "Ammonia",
"enabled": 0,
"formula": "NH₃",
"smiles": "N",
"basis": "sto-3g",
"multiplicity": 1,
"charge": 0,
"spatial_orbitals": 9,
"electron_count": 10,
"default_scale": 1.0,
"GPU_time": 120,
"iterations": 25,
"scale_range": {
"min": 0.1,
"max": 3.0,
"step": 0.05
},
"geometry_template": [
["N", [0.0, 0.0, 0.0]],
["H", [1.01, 0.0, 0.0]],
["H", [-0.505, 0.875, 0.0]],
["H", [-0.505, -0.875, 0.0]]
],
"description": "Trigonal pyramidal ammonia molecule with lone pair on nitrogen. Scale factor affects the overall size of the molecule."
}
}
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