QUESTDB_website/data/water_aug-cc-pVDZ_CC3.json

{
    "molecule": "water",
    "code": {
        "name": "",
        "version": ""
    },
    "basis": {
        "type": "gaussian",
        "name": "aug-cc-pVDZ"
    },
    "method": "CC3",
    "exitations": [
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "end": {
                "num": 1,
                "multiplicity": 1,
                "symetry": "B_1"
            },
            "energy": 7.51
        },
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "end": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_2"
            },
            "energy": 9.29
        },
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "end": {
                "number": 2,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "energy": 9.92
        },
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "end": {
                "number": 1,
                "multiplicity": 3,
                "symetry": "B_1"
            },
            "energy": 7.13
        },
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symetry": "A_1"
            },
            "end": {
                "number": 1,
                "multiplicity": 3,
                "symetry": "A_2"
            },
            "energy": 9.12,
            "error": 0.0
        },
        {
            "type": "vert",
            "start": {
                "number": 1,
                "multiplicity": 1,
                "symmetry": "A_1"
            },
            "end": {
                "number": 1,
                "multiplicity": 3,
                "symetry": "A_1"
            },
            "energy": 9.47
        }
    ],
    "doi": "10.1021/acs.jctc.8b00406"
}