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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Mar-2023 | IM3C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.11192150; Eh | |||
![]() | 2-Mar-2023 | IM3C4(Q) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.08181355; Eh | |||
![]() | 2-Mar-2023 | TS0(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.4625081; Eh | |||
![]() | 22-Apr-2023 | TSA(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.4625081; Eh | |||
![]() | 22-Apr-2023 | TSA(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.46267273; Eh | |||
![]() | 2-Mar-2023 | TS4C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -2388.59706790; Eh | |||
![]() | 2-Mar-2023 | TS3C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.06378338; Eh | |||
![]() | 22-Apr-2023 | IM6C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1814.96603237; Eh | |||
![]() | 22-Apr-2023 | TS5C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -1814.91882312; Eh | |||
![]() | 22-Apr-2023 | TSB(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4387.23736402; Eh |
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Subject
- 26 alkylation
- 26 C-C activation
- 26 C-H activation
- 26 Copper
- 26 isoquinolone
- 26 Ru
- 26 transition metal
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