Browsing by Subject Differential Mobility Spectrometry
Showing results 21 to 40 of 45
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Aug-2022 | Me4N_ACN_0a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -212.76887236; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -346.96979882; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.76756137; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.75315407; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -476.76360513; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2b | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.74550644; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -476.75644862; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_3a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -612.53360276; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -608.75716815; Eh | |||
 | 5-Aug-2022 | MeOH | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -115.73906515; Eh | |||
 | 5-Aug-2022 | MeOH_Ehigh | Haack, Alexander | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.09522773; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_0 | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -437.26831393; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -434.85491029; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_1a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -553.03826567; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -549.97490821; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -668.80269084; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -665.08848449; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2b | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.79995595; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -665.08542244; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2c | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.74741302; Eh |