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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jan-2019 | Sys1_I4 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1549.35563674; Eh | ||||
28-Jan-2019 | H9C13N3O2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -815.445976979; Eh | ||||
28-Jan-2019 | Catalyst_oxide | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1110.34435008; Eh | ||||
28-Jan-2019 | H7C8N3O2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -623.712277708; Eh | ||||
28-Jan-2019 | H9C13NO2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -630.775111208; Eh | ||||
28-Jan-2019 | H7C8NO2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -439.039664485; Eh | ||||
28-Jan-2019 | Catalyst | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1035.07545457; Eh | ||||
28-Jan-2019 | N2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -109.530491920; Eh | ||||
28-Jan-2019 | Sys2_I1 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1850.54030771; Eh | ||||
28-Jan-2019 | Sys2_I2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1850.52451029; Eh |
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