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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 24-Apr-2024 | nitrobenzene-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -434.66352759; Eh | |||
![]() | 24-Apr-2024 | nitrobenzene-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.26806872; Eh | |||
![]() | 24-Apr-2024 | nitrobenzene | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.61881627; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF293_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56208253; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF294_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56351872; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF283_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56226755; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF281_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56232122; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56353452; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF251_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55976494; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56107323; Eh |
Results 80411-80420 of 80488 (Search time: 0.089 seconds).
Discover
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
- 710 DLPNO-CCSD(T)
- 337 DFT
- 312 RKS
- 26 casscf
- 26 UKS
- 24 ROHF
- 17 RHF
- 10 HFFRAGMENTINTERACTION
- 4 dlpno-ccsd(t)
- 4 HFTyp
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