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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_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_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_conf_1_-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) | - | ||||
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_7_-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) | - | ||||
23-Oct-2019 | TS5_trans_out | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
9-Jan-2021 | B-TS-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - |
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 61 Rhodium
- 36 Copper
- 25 C-H activation
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Method
- 40 TD-FC