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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2021 | TS86 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0230204; Eh | ||||
1-Dec-2021 | TS229 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X; UCCSD | GEN AUG-CC-PVTZ | -362.3130307; Eh | ||||
1-Dec-2021 | TS7 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.073434; Eh | ||||
1-Dec-2021 | TS25 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0440016; Eh |
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