Sample Data Output

Samples of the exported data from Encounter use the M18C6_KC.log file included in the source.

CSV

Crown Ether [18]crown-6 with K+ guest Counterpoise
DIMER BASIS /au
Dimer,-951.133294
Monomer A,-922.840067
Monomer B,-28.149984
MONOMER BASIS /au
Monomer A,-922.832002
Monomer B,-28.149955
INTERACTION ENERGY
/au,-0.143243
/kJ/mol,-376.085311
BINDING CONSTANT
/1,8.397086e+65

JSON

{
    "Description": "Crown Ether [18]crown-6 with K+ guest Counterpoise",
    "Basis": [
        {
            "Type": "Dimer",
            "Dimer": "-951.133294",
            "MonomerA": "-922.840067",
            "MonomerB": "-28.149984"
        },
        {
            "Type": "Monomer",
            "MonomerA": "-922.832002",
            "MonomerB": "-28.149955"
        }
    ],
    "InteractionEnergy": {
        "Hartree": "-0.143243",
        "Kjmol": "-376.085311"
    },
    "BindingConstant": "8.397086e+65"
}

XML

<?xml version="1.0" encoding="utf-8"?>
<enc:Counterpoise xmlns:enc="http://encounter.codeplex.com" enc:Description="Crown Ether [18]crown-6 with K+ guest Counterpoise">
    <enc:Basis enc:Type="Dimer">
        <enc:Dimer>-951.133294</enc:Dimer>
        <enc:MonomerA>-922.840067</enc:MonomerA>
        <enc:MonomerB>-28.149984</enc:MonomerB>
    </enc:Basis>
    <enc:Basis enc:Type="Monomer">
        <enc:MonomerA>-922.832002</enc:MonomerA>
        <enc:MonomerB>-28.149955</enc:MonomerB>
    </enc:Basis>
    <enc:InteractionEnergy>
        <enc:Hartree>-0.143243</enc:Hartree>
        <enc:Kjmol>-376.085311</enc:Kjmol>
    </enc:InteractionEnergy>
    <enc:BindingConstant>8.397086e+65</enc:BindingConstant>
</enc:Counterpoise>