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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Oct-2019 | TS1_trans_in | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
23-Oct-2019 | TS5_trans_in | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
23-Oct-2019 | TS8_trans_in | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
23-Oct-2019 | TS9 | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
23-Oct-2019 | 3aa-PdH | Petter, Dunås | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | - | ||||
30-Jan-2021 | TS(C-E) | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | K | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | TS(Ap-G) | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | Ap | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | TS(I-K) | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - |
Results 21-30 of 3484 (Search time: 0.003 seconds).
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Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 61 Rhodium
- 36 Copper
- 25 C-H activation
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Program name
- 3484 Gaussian
Method
- 13 TD-FC