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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /model_system 2_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36906575; Eh | ||||
12-Aug-2023 | /3b_tBu 4b_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.77831568; Eh | ||||
12-Aug-2023 | /3b_tBu 4b_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1711.81492232; Eh | ||||
9-Jan-2024 | /model_system 2_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36857311; Eh | ||||
9-Jan-2024 | /model_system 13_cyclodiene | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -233.426395738; Eh | ||||
9-Jan-2024 | /model_system N2_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -109.524129065; Eh | ||||
12-Aug-2023 | /3c_iPr 3c_ipr_R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1672.51398028; 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 | /1s 2s_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.33215070; Eh | ||||
12-Aug-2023 | /1s 2s_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1497.29381643; Eh |
Results 331-340 of 363 (Search time: 0.002 seconds).
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Subject
- 147 barbaralone
- 147 polycyclic
- 147 rearrangement
- 147 shapeshift
- 120 C-H activation
- 69 C-C activation
- 55 Cycloaddition
- 52 Rhodium
- 44 Cobalt
- 37 alkylation
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Program name
- 363 Gaussian