Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOtBu_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.05513959; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOiPr_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-460.98876329; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.91379841; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.52851270; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DFT 4-ethoxybenzylium_Intramolecular_Elimination_TSIeritano, ChristianOrca; 4.2.1; RELEASESingle point-def2-TZVPP-424.47609786; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOtBu_BPIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-746.91763534; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-707.87410317; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_3Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-707.86673702; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-707.87418393; Eh
thumbnail.jpeg5-May-2021/Pyridine Pyridine_-_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-246.78542710; Eh
Results 1-10 of 38 (Search time: 0.001 seconds).

Discover

Program name
Method