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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | Me2PhSiH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -601.769459; Eh | ||||
11-Feb-2022 | Me2PhSi_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP GEN | -601.1163583; Eh | ||||
9-Jul-2019 | /EZ_substrate TS2t-3t_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1067848; Eh | ||||
9-Jul-2019 | PhIO_trimer_H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -1030.7047479; Eh | ||||
9-Jul-2019 | /EZ_substrate 4t_prod_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -477.2692649; Eh | ||||
9-Jul-2019 | /EZ_substrate 2t_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1469342; Eh | ||||
9-Jul-2019 | /EZ_substrate 1t_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.146634; Eh | ||||
9-Jul-2019 | React | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -478.509065; Eh | ||||
9-Jul-2019 | H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -76.4290007; Eh | ||||
9-Jul-2019 | TS_5t-6t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -1440.2695688; Eh |
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Subject
- 569 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 192 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 155 Palladium
- 136 Structure-activity relationships
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Method
- 28 TD-FC
- 27 wB97XD
- 23 UCAM-B3LYP
- 21 RBP86
- 13 UwB97XD
- 12 RCAM-B3LYP
- 4 RM06L
- 3 B97D
- 3 M062X
- 2 UBP86
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