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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome10-ts-c3-c4/3m-cyjohnphos-6ome10-ts-c3-c4-orcasp 3m_cyjohnphos_6ome10_ts_c3_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.95474053; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-orcasp 3m_cyjohnphos_6ome11_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.97746772; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-orcasp 3m_cyjohnphos_6ome09_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2049.00971205; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-opt 3m_cyjohnphos_6ome07_ts_c2_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.40838029; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-opt 3m_cyjohnphos_6ome06_c2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.41231743; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-opt 3m_cyjohnphos_6ome08_c3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.41307535; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-opt 3m_cyjohnphos_6ome05_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.10155421; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-orcasp 3m_cyjohnphos_6ome04_ts_c1_c2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.62550302; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-orcasp 3m_cyjohnphos_6ome07_ts_c2_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2300.94761895; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-orcasp 3m_cyjohnphos_6ome06_c2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2300.95785347; Eh
Results 5431-5440 of 5823 (Search time: 0.003 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF