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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-orcasp 3h-ptbu3-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2183.52915998; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-43-t3-lig/3a-pph3-43-t3-lig-orcasp 3a-pph3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.16459236; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-18-t3-boh3/9g-pet3-18-t3-boh3-opt 9g-pet3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.81693754; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-15-t2/3u-tbumephos-15-t2-opt 3u-tbumephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.42308833; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-orcasp 3h_ptbu3_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.60186401; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-25-ts-t5-t6/3n-cymephos-25-ts-t5-t6-orcasp 3n-cymephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.82919249; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-41-p1-boh3/9d-mejohnphos-41-p1-boh3-orcasp 9d-mejohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2602.93832223; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-orcasp 3i-pad3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.94878613; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-orcasp 3d-pcpt3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2411.58268473; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-orcasp 9a-cbujohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1777.99703688; Eh |
Results 3031-3040 of 5927 (Search time: 0.002 seconds).