Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2021 | /Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.55228638; Eh | |||
 | 5-May-2021 | /Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.91379841; Eh | |||
 | 5-May-2021 | /Pyridine Pyridine_-_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -248.29667074; Eh | |||
 | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.52851270; Eh | |||
 | 5-May-2021 | /Benzylpyridinium/DFT pOiPr_BP_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -712.23220983; Eh | |||
 | 5-May-2021 | /Benzylpyridinium/DFT pOEt_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -672.91782341; Eh | |||
 | 5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.98928360; Eh | |||
 | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07811224; Eh | |||
 | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85168624; Eh | |||
 | 5-May-2021 | /Alcohols Benzyl_Alcohol_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -345.92025710; Eh |
Results 1-10 of 2010 (Search time: 0.002 seconds).
Discover
Subject
- 305 Tautomerism
- 15 DFT
- 12 bimetallic
- 12 catalysis
- 12 coordination
- 12 copper
- 12 Heterometallic complexes
- 12 metal binding
- 12 NBO
- 12 Transition metals
- < previous next >
Calculation type
Method
- 443 DLPNO-CCSD(T)
- 11 DFT
- 8 HFTyp
- 8 UHF
- 4 dlpno-ccsd(t)
- 3 RwB97XD
- 2 UwB97XD