Browsing by Subject Cycloaddition
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Aug-2023 | /1s 1s_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.26805864; Eh | ||||
12-Aug-2023 | /1s 1s_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.29145605; Eh | ||||
12-Aug-2023 | /1s 1s_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1497.26679336; Eh | ||||
12-Aug-2023 | /1s 1s_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1497.25746651; Eh | ||||
12-Aug-2023 | /1s 1s_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1497.25746654; Eh | ||||
12-Aug-2023 | /1s 2s_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.29381643; Eh | ||||
12-Aug-2023 | /1s 2s_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.33215070; Eh | ||||
12-Aug-2023 | /1t 1t_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.14987665; Eh | ||||
12-Aug-2023 | /1t 1t_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.17385686; Eh | ||||
12-Aug-2023 | /1t 1t_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.14931638; Eh | ||||
12-Aug-2023 | /1t 1t_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.12074482; Eh | ||||
12-Aug-2023 | /1t 1t_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1615.14150758; Eh | ||||
12-Aug-2023 | /1t 2t_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.18033604; Eh | ||||
12-Aug-2023 | /1t 2t_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1615.21827413; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_IM1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.89829792; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.92422735; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.89644731; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.85158439; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.86740111; Eh | ||||
12-Aug-2023 | /3a_Me 4a_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1593.89144154; Eh |