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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2023 | /substituent_effect TS3C4_CF3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6461.5463435; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_CF3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6461.54629083; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_diOMe(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6353.6970191; Eh | ||||
2-Mar-2023 | TS0(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.46267273; Eh | ||||
2-Mar-2023 | TS1C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1894.65027231; Eh | ||||
2-Mar-2023 | IM3C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.0564171; Eh | ||||
2-Mar-2023 | IM2C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -5896.41967354; Eh | ||||
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 |
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Subject
- 26 alkylation
- 26 C-C activation
- 26 C-H activation
- 26 isoquinolone
- 26 Ru
- 26 transition metal
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- 26 Gaussian
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