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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | TS-IIa_T1_conf1_irc | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -654.09882585419211; Eh | |||
 | 29-Sep-2025 | III_MD_initialization | Hölter, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G(D,P) | -764.607134455; Eh | |||
 | 29-Sep-2025 | /bicycle_references REF1_opt | Hölter, Niklas | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -234.58035942248682; Eh | |||
 | 1-Oct-2025 | /housane_references REF18_sp | Hölter, Niklas | Orca; 6.1.0; RELEASE | Single point | DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -233.68620630618233; Eh | |||
 | 1-Dec-2025 | 2a_OSS | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -654.16880710447651; -654.22737873220092; Eh; Eh | |||
 | 1-Dec-2025 | IVav_T1 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.49436032385506; -764.66327385053046; Eh; Eh | |||
 | 1-Dec-2025 | Vav_T1 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.54353241053639; -764.68081019952513; Eh; Eh | |||
 | 1-Dec-2025 | 3av_OSS | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.59537210386372; -764.68077419062092; Eh; Eh | |||
 | 1-Dec-2025 | TS-3av_OSS_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point; Single point | DFT; DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.66360461802151; -764.65722782549028; Eh; Eh | |||
 | 1-Dec-2025 | 2av_OSS_Conf1 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.61616267305794; -764.70235108307247; Eh; Eh |
Results 71-80 of 106 (Search time: 0.001 seconds).
Discover
Subject
Calculation type