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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | |||
 | 28-Feb-2024 | SP_TS2_ox_addition | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.6987107; Eh | |||
 | 28-Feb-2024 | SP_Int9-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1139.0990797; Eh | |||
 | 28-Feb-2024 | SP_TS-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1139.070594; Eh | |||
 | 28-Feb-2024 | SP_Int9-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1334.4834297; Eh | |||
 | 28-Feb-2024 | SP_TS-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1334.4419831; Eh | |||
 | 28-Feb-2024 | SP_TS2_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0504363; Eh | |||
 | 28-Feb-2024 | TS_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1535.27319149; Eh | |||
 | 28-Feb-2024 | TS_p_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1657.98453529; Eh | |||
 | 28-Feb-2024 | TS_p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -3771.67565508; Eh |
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- 185 Arynes
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- 185 Palladium
- 21 Keggin
- 21 Ni4 containing
- 21 Photocatalysis
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