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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jul-2022 | /DFT/R1=OBu/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3752.00880827; Eh | |||
 | 1-Jul-2022 | /Ligands 1c | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -1068.22440146; Eh | |||
 | 1-Jul-2022 | /Ligands 1a | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -1084.25975238; Eh | |||
 | 1-Jul-2022 | /Ligands 1d | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -915.855778020; Eh | |||
 | 20-Sep-2023 | hbtp_pmm_mmm_temp | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | DEF2SVP | -1613.26204074; Eh | |||
 | 20-Sep-2023 | hbtp_mpp_pmm_temp | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | DEF2SVP | -1613.28549936; Eh | |||
| 6-Nov-2023 | h2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -1.17853935735; Eh | |||
| 6-Nov-2023 | co2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -188.582581112; Eh | |||
 | 1-Apr-2023 | co-pc_HOCO_+2_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -3238.20664368; Eh | |||
 | 1-Apr-2023 | H3O+_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -76.8291354205; Eh |
Results 121-130 of 214 (Search time: 0.001 seconds).