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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /anion_SPh 38_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31098899; Eh | ||||
13-Feb-2023 | /anion_SPh 39_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32919013; Eh | ||||
13-Feb-2023 | /anion_SPh 39_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.32809908; Eh | ||||
13-Feb-2023 | /anion_SPh 40_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.29909494; Eh | ||||
13-Feb-2023 | /anion_SPh 40_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.29909494; Eh | ||||
13-Feb-2023 | /anion_SPh 42_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_A | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.740945544; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_B | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.746063916; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_C | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.752569035; Eh | ||||
13-Feb-2023 | /base-driven_skeletal_rearrangements_/anion9 9_anion_D | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -653.734878141; Eh |
Results 61-70 of 363 (Search time: 0.002 seconds).
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Subject
- 147 barbaralone
- 147 polycyclic
- 147 rearrangement
- 147 shapeshift
- 120 C-H activation
- 69 C-C activation
- 55 Cycloaddition
- 52 Rhodium
- 44 Cobalt
- 37 alkylation
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