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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Apr-2025 | TS_air_1 | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | DEF2SVP | -1423.30303882; Eh | |||
![]() | 2-Apr-2025 | TS_3_4H_ | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | DEF2SVP | -1343.94573547; Eh | |||
![]() | 2-Apr-2025 | 3_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1343.94679271; Eh | |||
![]() | 2-Apr-2025 | AIR_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1423.33014506; Eh | |||
![]() | 2-Apr-2025 | 1_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1423.33132833; Eh | |||
![]() | 2-Apr-2025 | 2_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1343.95071527; Eh | |||
![]() | 2-Apr-2025 | 5H_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1343.99167634; Eh | |||
![]() | 2-Apr-2025 | 4H_opt | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2SVP | -1343.94983247; Eh | |||
![]() | 2-Apr-2025 | TS_4H_5H | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | DEF2SVP | -1343.93028687; Eh | |||
![]() | 2-Apr-2025 | TS_4_5 | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | DEF2SVP | -1343.59628128; Eh |
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