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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Jun-2023 | pyributicarb_CONF17_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40611066; Eh | ||||
6-Jun-2023 | pyributicarb_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40587225; Eh | ||||
6-Jun-2023 | pyributicarb_CONF15_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40579160; Eh | ||||
6-Jun-2023 | pyributicarb_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40601451; Eh | ||||
6-Jun-2023 | pyributicarb_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40614807; Eh | ||||
6-Jun-2023 | pyributicarb_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40591287; Eh | ||||
6-Jun-2023 | pyributicarb_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40574477; Eh | ||||
6-Jun-2023 | pyributicarb_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40592246; Eh | ||||
6-Jun-2023 | pyributicarb_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41688145; Eh | ||||
6-Jun-2023 | pyributicarb_CONF80_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41560447; Eh |
Results 80381-80390 of 84601 (Search time: 0.07 seconds).
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Subject
- 253 Lewis acids
- 238 cannabinoid
- 238 silver
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 Dications
- 86 Acidity
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Calculation type
Method
- 2064 DFT
- 715 DLPNO-CCSD(T)
- 312 RKS
- 211 DLPNO-CCSD(T1)
- 26 casscf
- 26 UKS
- 24 ROHF
- 17 RHF
- 10 HFFRAGMENTINTERACTION
- 6 TDDFT
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