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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-orcasp 3m-cyjohnphos-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3717.08998670; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-00-lpdoh2/9h-pme3-00-lpdoh2-orcasp 9h-pme3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1478.45611697; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-00-lpdoh2/3a-pph3-00-lpdoh2-orcasp 3a-pph3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2625.34459019; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1/9a-cbujohnphos-02-ts-rxt-c1-opt 9a-cbujohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.70949356; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-08-c3-boh3/3w-tbuxphos-08-c3-boh3-opt 3w-tbuxphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.61727627; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-opt 3e_pcy3_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.06391686; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-24-t5/3l-phdavephos-24-t5-opt 3l-phdavephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.56770809; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-13-t1/3z-adjohnphos-13-t1-opt 3z-adjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.84820356; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-09-c3/9d-mejohnphos-09-c3-opt 9d-mejohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1547.08294911; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-11-c4/3m-cyjohnphos-11-c4-opt 3m-cyjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1937.00978525; Eh |
Results 5631-5640 of 5927 (Search time: 0.006 seconds).