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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | prosulfuron_CONF510_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1853.85687246; Eh | |||
 | 27-Mar-2025 | prosulfuron_CONF520_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1853.85763601; Eh | |||
 | 27-Mar-2025 | prosulfuron_CONF483_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1853.85852166; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_neutral_5 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -384.12364214841904; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_neutral_6 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -345.07423845339389; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_neutral_13 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -416.43537315989403; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_anion_4 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -461.65051825281239; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_anion_5 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -383.54868136262115; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_anion_13 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -415.87071781306986; Eh | |||
 | 19-May-2025 | /pa dlpno_ccsdt_anion_6 | Renningholtz, Tim | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -344.49824308910183; Eh |
Results 385481-385490 of 397032 (Search time: 0.214 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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