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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | SP_TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.7241823; Eh | ||||
28-Feb-2024 | SP_TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1201.5884557; Eh | ||||
28-Feb-2024 | SP_TS4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1430.8476564; Eh | ||||
28-Feb-2024 | SP_TS5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1297.9885714; Eh | ||||
28-Feb-2024 | SP_TS1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1047514; Eh | ||||
7-Apr-2024 | SP_Int8_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1235.4656965; Eh | ||||
7-Apr-2024 | SP_Int10_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1102.642223; Eh | ||||
28-Feb-2024 | SP_Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.102982; Eh | ||||
28-Feb-2024 | SP_Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1076217; Eh | ||||
28-Feb-2024 | SP_Int7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1297.9902609; Eh |
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- 90 Arynes
- 90 C-H activation
- 90 DFT
- 90 Palladium