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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 17-Oct-2017 | tba_3 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -686.026550534; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-intra-prima_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.7455364; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter-prima_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2315667; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2262938; Eh |
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