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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 8-Mar-2021 | syn_11_ap_8_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_ap_21_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_exo_sc_11_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_ap_7_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_ap_conf_1_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_exo_sc_12_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 8-Mar-2021 | syn_11_ap_conf_5_-54 | Merrill, Amy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 9-Mar-2021 | iminium_ion_syn_11_conf_1 | Merrill, Amy | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
![]() | 21-Dec-2021 | myclobutanil_CONF63_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1261.3453092; Eh | |||
![]() | 21-Dec-2021 | myclobutanil_CONF6_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1261.3486583; Eh |
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- 93 Rhodium
- 57 C-H activation
- 57 Carbenes
- 57 Lactones
- 36 Copper
- 27 ferrocene
- 16 3+2 cycloaddition
- 16 Alkynes
- 16 Cluster compounds
- 16 DFT benchmarking
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