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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2017 | pom1_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.10527399; Eh | ||||
17-Oct-2017 | tba_2 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -686.015050513; Eh | ||||
17-Oct-2017 | pom2_2 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14416347; Eh | ||||
17-Oct-2017 | adduct-1_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3522632; Eh | ||||
17-Oct-2017 | adduct-6_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2845896; Eh | ||||
17-Oct-2017 | pom2_6 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.13415150; Eh | ||||
17-Oct-2017 | pom1_2 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.17149045; Eh | ||||
17-Oct-2017 | pom2_3 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14416347; Eh | ||||
17-Oct-2017 | pom1_5 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.13259707; Eh | ||||
17-Oct-2017 | pom2_4 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14558778; Eh |
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- 21 Dimer
- 21 Polyoxometalates
- 21 Single-point
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- 21 Gaussian